N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine

C17H31N — CID 167148339

IUPACN-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine
SMILESC=CC(=C)N(CC)CCCCCC(=C)C(C)(C)C
InChIInChI=1S/C17H31N/c1-8-16(4)18(9-2)14-12-10-11-13-15(3)17(5,6)7/h8H,1,3-4,9-14H2,2,5-7H3
InChIKeyNJMVHPPHXCGTCZ-UHFFFAOYSA-N
MW249.44 g/mol
LogP5.17
Rot. Bonds9

About N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine

N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine (PubChem CID 167148339) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine
PubChem CID167148339
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC NameN-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine
SMILESC=CC(=C)N(CC)CCCCCC(=C)C(C)(C)C
InChIInChI=1S/C17H31N/c1-8-16(4)18(9-2)14-12-10-11-13-15(3)17(5,6)7/h8H,1,3-4,9-14H2,2,5-7H3
InChIKeyNJMVHPPHXCGTCZ-UHFFFAOYSA-N
XLogP5.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-N,7,7-trimethyl-6-methylideneoctan-1-amine
CID 170257114
N'-buta-1,3-dien-2-yl-N'-ethyl-N-hexylethane-1,2-diamine
CID 143071611
N-decyl-N-ethylprop-2-enamide;hydrazine
CID 158315253
2,2-dimethyl-N,N-di(nonyl)propanamide
CID 532840
N-ethyl-N-methylbuta-1,3-dien-2-amine
CID 123199652
27-(dimethylamino)heptacos-1-en-3-one
CID 139647791
6-[ethyl(prop-2-enoyl)amino]hexylphosphonic acid
CID 102525241
[ethyl(octadecyl)carbamoyl] prop-2-eneperoxoate
CID 118417520
2-[11-[ethyl(prop-2-enoyl)amino]undecyl-dimethylazaniumyl]acetate
CID 126688640
2-methyl-3-methylidenehenicosan-2-amine
CID 118467610
N-[3-(diethylamino)propyl]-N-ethylprop-2-enamide
CID 102991803
N-ethyl-N-hexylcarbamate
CID 53442022

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine (CID 167148339) is N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine is C=CC(=C)N(CC)CCCCCC(=C)C(C)(C)C.
What is the InChIKey of N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine?
The InChIKey is NJMVHPPHXCGTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-8-16(4)18(9-2)14-12-10-11-13-15(3)17(5,6)7/h8H,1,3-4,9-14H2,2,5-7H3.
What are the key properties of N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine?
N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine has a molecular weight of 249.44 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N-ethyl-7,7-dimethyl-6-methylideneoctan-1-amine is sourced from PubChem (CID 167148339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).