(2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine

C21H42N2 — CID 142908144

IUPAC(2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine
SMILESC=C/C=C(\C=C)CN(C)CCCC.CCCC(CCC)CNC
InChIInChI=1S/C12H21N.C9H21N/c1-5-8-10-13(4)11-12(7-3)9-6-2;1-4-6-9(7-5-2)8-10-3/h6-7,9H,2-3,5,8,10-11H2,1,4H3;9-10H,4-8H2,1-3H3/b12-9+;
InChIKeyIVMYSEQLQZFGEL-NBYYMMLRSA-N
MW322.58 g/mol
LogP5.44
Rot. Bonds13

About (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine

(2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine (PubChem CID 142908144) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine.

Molecular Properties

Compound Name(2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine
PubChem CID142908144
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC Name(2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine
SMILESC=C/C=C(\C=C)CN(C)CCCC.CCCC(CCC)CNC
InChIInChI=1S/C12H21N.C9H21N/c1-5-8-10-13(4)11-12(7-3)9-6-2;1-4-6-9(7-5-2)8-10-3/h6-7,9H,2-3,5,8,10-11H2,1,4H3;9-10H,4-8H2,1-3H3/b12-9+;
InChIKeyIVMYSEQLQZFGEL-NBYYMMLRSA-N
XLogP5.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibutyl-N'-[(E)-4-fluoro-2-methylidenebut-3-enyl]-2-methylpentane-1,5-diamine
CID 89204378
N-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-N-[(E)-2-ethenylpent-2-enyl]-2-fluoro-N',2-dimethylpentane-1,5-diamine
CID 144253718
2-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-N-[[(1E,3Z)-6-methylcycloocta-1,3-dien-1-yl]methyl]-N'-(2-prop-1-en-2-ylhex-5-enyl)hexane-1,6-diamine
CID 89126718
N,N'-dibutyl-2-methyl-N'-[(3E)-2-methylidenehexa-3,5-dienyl]pentane-1,5-diamine
CID 89204377
N,N'-dibutyl-2-methyl-N'-(2-methylidenebut-3-enyl)pentane-1,5-diamine
CID 89204480
3-methyl-4-N-[3-(2-methylpropyl)hexa-3,5-dien-2-yl]nonane-1,4-diamine
CID 91284620
N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine
CID 91314281
N-ethyl-8-methyl-7-(2-methylbutyl)-6-methylidenedodeca-8,10-dien-1-amine
CID 123226575
N'-(3,5-dimethylhexyl)-2-ethyl-N'-methylpent-2-ene-1,5-diamine
CID 123510738
4-(5-Ethenyl-11-ethyl-8-methyltrideca-2,4-dien-2-yl)-1,2,3,6-tetrahydropyridine
CID 123625096
8-(2-aminoethyl)-9-methylidene-N-propylundec-3-ene-1,11-diamine
CID 123743235
4-ethenyl-N-ethyl-8-methyl-5-methylidene-3-(2-methylpent-2-enyl)non-3-en-1-amine
CID 123906793

Frequently Asked Questions

What is the IUPAC name of (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine?
The IUPAC name of (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine (CID 142908144) is (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine.
What is the SMILES notation for (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine?
The canonical SMILES for (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine is C=C/C=C(\C=C)CN(C)CCCC.CCCC(CCC)CNC.
What is the InChIKey of (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine?
The InChIKey is IVMYSEQLQZFGEL-NBYYMMLRSA-N. The full InChI is InChI=1S/C12H21N.C9H21N/c1-5-8-10-13(4)11-12(7-3)9-6-2;1-4-6-9(7-5-2)8-10-3/h6-7,9H,2-3,5,8,10-11H2,1,4H3;9-10H,4-8H2,1-3H3/b12-9+;.
What are the key properties of (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine?
(2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine has a molecular weight of 322.58 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-butyl-2-ethenyl-N-methylpenta-2,4-dien-1-amine;N-methyl-2-propylpentan-1-amine is sourced from PubChem (CID 142908144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).