5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane

C47H94N4 — CID 143352497

IUPAC5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane
SMILESC=C(C)C1CC(C)CN1C(=C)CC(C)C(C)C.C=C(CCC(NC(=C)CC)C(C)(C)C)NC.C=C(N)C(=C)C(C)CC1CCC1.CC.CC.CC
InChIInChI=1S/C16H29N.C14H28N2.C11H19N.3C2H6/c1-11(2)14(6)9-15(7)17-10-13(5)8-16(17)12(3)4;1-8-11(2)16-13(14(4,5)6)10-9-12(3)15-7;1-8(9(2)10(3)12)7-11-5-4-6-11;3*1-2/h11,13-14,16H,3,7-10H2,1-2,4-6H3;13,15-16H,2-3,8-10H2,1,4-7H3;8,11H,2-7,12H2,1H3;3*1-2H3
InChIKeyUFJZQBFUMTWOJK-UHFFFAOYSA-N
MW715.30 g/mol
LogP13.82
Rot. Bonds16

About 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane

5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane (PubChem CID 143352497) has the molecular formula C47H94N4 and a molecular weight of 715.30 g/mol. Its IUPAC name is 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane.

Molecular Properties

Compound Name5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane
PubChem CID143352497
Molecular FormulaC47H94N4
Molecular Weight715.30 g/mol
Exact Mass714.75
IUPAC Name5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane
SMILESC=C(C)C1CC(C)CN1C(=C)CC(C)C(C)C.C=C(CCC(NC(=C)CC)C(C)(C)C)NC.C=C(N)C(=C)C(C)CC1CCC1.CC.CC.CC
InChIInChI=1S/C16H29N.C14H28N2.C11H19N.3C2H6/c1-11(2)14(6)9-15(7)17-10-13(5)8-16(17)12(3)4;1-8-11(2)16-13(14(4,5)6)10-9-12(3)15-7;1-8(9(2)10(3)12)7-11-5-4-6-11;3*1-2/h11,13-14,16H,3,7-10H2,1-2,4-6H3;13,15-16H,2-3,8-10H2,1,4-7H3;8,11H,2-7,12H2,1H3;3*1-2H3
InChIKeyUFJZQBFUMTWOJK-UHFFFAOYSA-N
XLogP13.82
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.30
LogP ≤ 513.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane?
The IUPAC name of 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane (CID 143352497) is 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane.
What is the SMILES notation for 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane?
The canonical SMILES for 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane is C=C(C)C1CC(C)CN1C(=C)CC(C)C(C)C.C=C(CCC(NC(=C)CC)C(C)(C)C)NC.C=C(N)C(=C)C(C)CC1CCC1.CC.CC.CC.
What is the InChIKey of 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane?
The InChIKey is UFJZQBFUMTWOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.C14H28N2.C11H19N.3C2H6/c1-11(2)14(6)9-15(7)17-10-13(5)8-16(17)12(3)4;1-8-11(2)16-13(14(4,5)6)10-9-12(3)15-7;1-8(9(2)10(3)12)7-11-5-4-6-11;3*1-2/h11,13-14,16H,3,7-10H2,1-2,4-6H3;13,15-16H,2-3,8-10H2,1,4-7H3;8,11H,2-7,12H2,1H3;3*1-2H3.
What are the key properties of 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane?
5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane has a molecular weight of 715.30 g/mol, XLogP of 13.82, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-but-1-en-2-yl-2-N,6,6-trimethylhept-1-ene-2,5-diamine;5-cyclobutyl-4-methyl-3-methylidenepent-1-en-2-amine;1-(4,5-dimethylhex-1-en-2-yl)-4-methyl-2-prop-1-en-2-ylpyrrolidine;ethane is sourced from PubChem (CID 143352497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).