2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine

C47H68N2 — CID 142499160

IUPAC2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine
SMILESC=C(C)C(C)Cc1ccccc1.C=C(NC(Cc1ccccc1)C(=C)N(CC(C)CC)C(C)C(C)C)C(C)C/C(=C/C)c1ccccc1C
InChIInChI=1S/C35H52N2.C12H16/c1-11-26(5)24-37(30(9)25(3)4)31(10)35(23-32-19-14-13-15-20-32)36-29(8)28(7)22-33(12-2)34-21-17-16-18-27(34)6;1-10(2)11(3)9-12-7-5-4-6-8-12/h12-21,25-26,28,30,35-36H,8,10-11,22-24H2,1-7,9H3;4-8,11H,1,9H2,2-3H3/b33-12-;
InChIKeyGQYICWBAONXKBN-GYQMLRGLSA-N
MW661.08 g/mol
LogP12.49
Rot. Bonds18

About 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine

2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine (PubChem CID 142499160) has the molecular formula C47H68N2 and a molecular weight of 661.08 g/mol. Its IUPAC name is 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine.

Molecular Properties

Compound Name2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine
PubChem CID142499160
Molecular FormulaC47H68N2
Molecular Weight661.08 g/mol
Exact Mass660.54
IUPAC Name2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine
SMILESC=C(C)C(C)Cc1ccccc1.C=C(NC(Cc1ccccc1)C(=C)N(CC(C)CC)C(C)C(C)C)C(C)C/C(=C/C)c1ccccc1C
InChIInChI=1S/C35H52N2.C12H16/c1-11-26(5)24-37(30(9)25(3)4)31(10)35(23-32-19-14-13-15-20-32)36-29(8)28(7)22-33(12-2)34-21-17-16-18-27(34)6;1-10(2)11(3)9-12-7-5-4-6-8-12/h12-21,25-26,28,30,35-36H,8,10-11,22-24H2,1-7,9H3;4-8,11H,1,9H2,2-3H3/b33-12-;
InChIKeyGQYICWBAONXKBN-GYQMLRGLSA-N
XLogP12.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.08
LogP ≤ 512.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine with MolForge

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Related Compounds

(5Z)-N-ethyl-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-amine
CID 171560882
(Z)-2-methyl-4-(2-methylphenyl)hex-4-enamide
CID 142370556
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
ethane;methyl 3-methyl-4-phenylbutanoate;molecular iodine;prop-1-en-2-yl 3-methyl-4-phenylbutanoate
CID 158232820
(3R)-N,3-dimethyl-4-phenylbut-1-en-2-amine
CID 142994243
(5Z)-2-methyl-5-[2-methyl-5-(2-phenylethyl)phenyl]hepta-1,5-dien-3-amine
CID 167095024
N-[(3S,5Z)-3-tert-butyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-N-(4-phenylbutan-2-yl)naphthalen-1-amine;ethane;formamide
CID 143410511
2-amino-N-[(4R,6Z)-1-iodo-6-(2-methylphenyl)-3-[2-phenylethyl(3-phenylprop-1-en-2-yl)amino]octa-1,2,6-trien-4-yl]-2-methylpropanamide
CID 89248636
3-methyl-1-phenyl-N-propylbut-3-en-2-amine
CID 79191049
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
[(2S)-2-methyl-3-methylidenepentyl]benzene
CID 173484600

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine?
The IUPAC name of 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine (CID 142499160) is 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine.
What is the SMILES notation for 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine?
The canonical SMILES for 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine is C=C(C)C(C)Cc1ccccc1.C=C(NC(Cc1ccccc1)C(=C)N(CC(C)CC)C(C)C(C)C)C(C)C/C(=C/C)c1ccccc1C.
What is the InChIKey of 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine?
The InChIKey is GQYICWBAONXKBN-GYQMLRGLSA-N. The full InChI is InChI=1S/C35H52N2.C12H16/c1-11-26(5)24-37(30(9)25(3)4)31(10)35(23-32-19-14-13-15-20-32)36-29(8)28(7)22-33(12-2)34-21-17-16-18-27(34)6;1-10(2)11(3)9-12-7-5-4-6-8-12/h12-21,25-26,28,30,35-36H,8,10-11,22-24H2,1-7,9H3;4-8,11H,1,9H2,2-3H3/b33-12-;.
What are the key properties of 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine?
2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine has a molecular weight of 661.08 g/mol, XLogP of 12.49, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-3-enylbenzene;2-N-(3-methylbutan-2-yl)-2-N-(2-methylbutyl)-3-N-[(5Z)-3-methyl-5-(2-methylphenyl)hepta-1,5-dien-2-yl]-4-phenylbut-1-ene-2,3-diamine is sourced from PubChem (CID 142499160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).