N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine

C31H62N2 — CID 90886997

IUPACN-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine
SMILESC=C(C(C)C(C)CC)N(CC)CC/C=C/CCCC.C=C(C(C)CC)N(CCC)CCCC
InChIInChI=1S/C18H35N.C13H27N/c1-7-10-11-12-13-14-15-19(9-3)18(6)17(5)16(4)8-2;1-6-9-11-14(10-7-2)13(5)12(4)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3;12H,5-11H2,1-4H3/b13-12+;
InChIKeyNXIJSLROPFQEAB-UEIGIMKUSA-N
MW462.85 g/mol
LogP9.70
Rot. Bonds19

About N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine

N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine (PubChem CID 90886997) has the molecular formula C31H62N2 and a molecular weight of 462.85 g/mol. Its IUPAC name is N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine.

Molecular Properties

Compound NameN-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine
PubChem CID90886997
Molecular FormulaC31H62N2
Molecular Weight462.85 g/mol
Exact Mass462.49
IUPAC NameN-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine
SMILESC=C(C(C)C(C)CC)N(CC)CC/C=C/CCCC.C=C(C(C)CC)N(CCC)CCCC
InChIInChI=1S/C18H35N.C13H27N/c1-7-10-11-12-13-14-15-19(9-3)18(6)17(5)16(4)8-2;1-6-9-11-14(10-7-2)13(5)12(4)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3;12H,5-11H2,1-4H3/b13-12+;
InChIKeyNXIJSLROPFQEAB-UEIGIMKUSA-N
XLogP9.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.85
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S)-1-fluoro-1,3,4,7-tetramethyl-2,3,4,5-tetrahydroazepin-1-ium
CID 169852025
(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine
CID 18717522
N-(1-cyclopropylethenyl)-2-methyl-N-[[2-[(Z)-non-3-enyl]cyclopropyl]methyl]propan-1-amine
CID 68302113
3-cyclohex-3-en-1-yl-N-(1-cyclopropylethenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 68302140
N-(cyclopropylmethyl)-2,3,3,7-tetramethyl-N-pent-1-en-2-yloct-6-en-1-amine
CID 68302145
N-(cyclopropylmethyl)-2,3,7-trimethyl-N-(3-methylbut-1-en-2-yl)oct-6-en-1-amine
CID 68302220
N-[[2-[(Z)-hex-3-enyl]-1-methylcyclopropyl]methyl]-N-prop-1-en-2-ylbutan-1-amine
CID 68302312
3-cyclohex-3-en-1-yl-N-(3,3-dimethylbut-1-en-2-yl)-2-ethyl-N-(2-methylpropyl)butan-1-amine
CID 68302319
3,3-dimethyl-N-[[2-methyl-2-[(E)-pent-3-enyl]cyclopropyl]methyl]-N-propan-2-ylbut-1-en-2-amine
CID 68302370
N-[[2-[(Z)-hex-3-enyl]-1-methylcyclopropyl]methyl]-3-methyl-N-(2-methylpropyl)pent-1-en-2-amine
CID 68302386
N-(cyclopropylmethyl)-N-(3,3-dimethylbut-1-en-2-yl)-2,3,3,7-tetramethyloct-6-en-1-amine
CID 68302394
N-(3-cyclohex-3-en-1-yl-2-methylbutyl)-N-(cyclopropylmethyl)-3,3-dimethylbut-1-en-2-amine
CID 68302429

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine?
The IUPAC name of N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine (CID 90886997) is N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine.
What is the SMILES notation for N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine?
The canonical SMILES for N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine is C=C(C(C)C(C)CC)N(CC)CC/C=C/CCCC.C=C(C(C)CC)N(CCC)CCCC.
What is the InChIKey of N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine?
The InChIKey is NXIJSLROPFQEAB-UEIGIMKUSA-N. The full InChI is InChI=1S/C18H35N.C13H27N/c1-7-10-11-12-13-14-15-19(9-3)18(6)17(5)16(4)8-2;1-6-9-11-14(10-7-2)13(5)12(4)8-3/h12-13,16-17H,6-11,14-15H2,1-5H3;12H,5-11H2,1-4H3/b13-12+;.
What are the key properties of N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine?
N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine has a molecular weight of 462.85 g/mol, XLogP of 9.70, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-N-propylpent-1-en-2-amine;(E)-N-(3,4-dimethylhex-1-en-2-yl)-N-ethyloct-3-en-1-amine is sourced from PubChem (CID 90886997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).