5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine

C46H71N5 — CID 144827262

IUPAC5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine
SMILESC=C(C)c1cc(N)cc(N)c1.C=C(CC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1)c1cc(N)cc(N)c1.CN
InChIInChI=1S/C36H54N2.C9H12N2.CH5N/c1-23(2)8-7-9-24(3)32-12-13-33-31-11-10-28-19-26(18-25(4)27-20-29(37)22-30(38)21-27)14-16-35(28,5)34(31)15-17-36(32,33)6;1-6(2)7-3-8(10)5-9(11)4-7;1-2/h8,10-11,20-22,24,26,28,31-34H,4,7,9,12-19,37-38H2,1-3,5-6H3;3-5H,1,10-11H2,2H3;2H2,1H3
InChIKeyUONUFTAJNHIXKK-UHFFFAOYSA-N
MW694.11 g/mol
LogP11.15
Rot. Bonds8

About 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine

5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine (PubChem CID 144827262) has the molecular formula C46H71N5 and a molecular weight of 694.11 g/mol. Its IUPAC name is 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine
PubChem CID144827262
Molecular FormulaC46H71N5
Molecular Weight694.11 g/mol
Exact Mass693.57
IUPAC Name5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine
SMILESC=C(C)c1cc(N)cc(N)c1.C=C(CC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1)c1cc(N)cc(N)c1.CN
InChIInChI=1S/C36H54N2.C9H12N2.CH5N/c1-23(2)8-7-9-24(3)32-12-13-33-31-11-10-28-19-26(18-25(4)27-20-29(37)22-30(38)21-27)14-16-35(28,5)34(31)15-17-36(32,33)6;1-6(2)7-3-8(10)5-9(11)4-7;1-2/h8,10-11,20-22,24,26,28,31-34H,4,7,9,12-19,37-38H2,1-3,5-6H3;3-5H,1,10-11H2,2H3;2H2,1H3
InChIKeyUONUFTAJNHIXKK-UHFFFAOYSA-N
XLogP11.15
TPSA130.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.11
LogP ≤ 511.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine with MolForge

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Related Compounds

1-(3,5-diaminophenyl)ethanone;[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,5-diaminobenzoate;methanamine
CID 144635754
ethane;5-ethenylbenzene-1,3-diamine;3-ethyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;2-methylhept-2-ene;(E)-pent-2-en-2-amine
CID 145148502
4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethenamine
CID 144677019
4-[[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine;ethanamine
CID 144508066
[6,11-dimethyl-5-(6-methylhept-5-en-2-yl)-14-tetracyclo[8.8.0.02,6.011,16]octadecanyl] 3,5-diaminobenzoate
CID 144748571
5-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]methyl]benzene-1,3-diamine
CID 143856110
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
(2S,5R,10S)-6,11-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.8.0.02,6.011,16]octadeca-15,17-dien-14-one
CID 143166307
(4bS,6aR,7R,10aS)-4a,6a-dimethyl-7-[(2R)-6-methylhept-5-en-2-yl]-4,4b,5,6,7,8,9,10,10a,10b-decahydro-3H-chrysen-2-one
CID 143166259
4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 134243552
5-[3-[4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine
CID 144549527
(4S)-4-[(5S,8R,9R,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11869014

Frequently Asked Questions

What is the IUPAC name of 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine?
The IUPAC name of 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine (CID 144827262) is 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine.
What is the SMILES notation for 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine?
The canonical SMILES for 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine is C=C(C)c1cc(N)cc(N)c1.C=C(CC1CCC2(C)C(C=CC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1)c1cc(N)cc(N)c1.CN.
What is the InChIKey of 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine?
The InChIKey is UONUFTAJNHIXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2.C9H12N2.CH5N/c1-23(2)8-7-9-24(3)32-12-13-33-31-11-10-28-19-26(18-25(4)27-20-29(37)22-30(38)21-27)14-16-35(28,5)34(31)15-17-36(32,33)6;1-6(2)7-3-8(10)5-9(11)4-7;1-2/h8,10-11,20-22,24,26,28,31-34H,4,7,9,12-19,37-38H2,1-3,5-6H3;3-5H,1,10-11H2,2H3;2H2,1H3.
What are the key properties of 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine?
5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine has a molecular weight of 694.11 g/mol, XLogP of 11.15, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]prop-1-en-2-yl]benzene-1,3-diamine;methanamine;5-prop-1-en-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 144827262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).