N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine

C13H25N — CID 166712387

IUPACN-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine
SMILESC=C(C)C(=C)NCC(CCC)CCC
InChIInChI=1S/C13H25N/c1-6-8-13(9-7-2)10-14-12(5)11(3)4/h13-14H,3,5-10H2,1-2,4H3
InChIKeyXMXFLIXWEYANAB-UHFFFAOYSA-N
MW195.35 g/mol
LogP3.88
Rot. Bonds8

About N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine

N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine (PubChem CID 166712387) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine.

Molecular Properties

Compound NameN-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine
PubChem CID166712387
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC NameN-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine
SMILESC=C(C)C(=C)NCC(CCC)CCC
InChIInChI=1S/C13H25N/c1-6-8-13(9-7-2)10-14-12(5)11(3)4/h13-14H,3,5-10H2,1-2,4H3
InChIKeyXMXFLIXWEYANAB-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-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

ethane;2-ethyl-N-(3-iminobut-1-en-2-yl)pentan-1-amine
CID 143672500
2-ethyl-N-[1-[(2-methylpropan-2-yl)oxy]ethenyl]pentan-1-amine
CID 144942152
N-[1-(2-methylidenebutoxy)ethenyl]-2-propylheptan-1-amine
CID 167218491
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103708339
N-[1-(3-chloro-5-fluorophenyl)ethenyl]-2-propylpentan-1-amine
CID 134423179
ethene;4-ethyl-2-methylhept-1-ene
CID 142412124
methyl N-[2-(2-aminoethyl)pentyl]carbamate
CID 106116272
N,2-dipropylpentan-1-amine
CID 62530512
methyl-(2-propylpentylamino)oxyphosphinic acid
CID 174931978
N-[2-(2-hydroxyethyl)pentyl]prop-2-ynamide
CID 103846773
N-[2-(2-aminoethyl)pentyl]-2,2-dimethylpropanamide
CID 106116137
3-[2-(2-aminoethyl)pentyl]-1,1-dimethylurea
CID 106116295

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine?
The IUPAC name of N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine (CID 166712387) is N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine.
What is the SMILES notation for N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine?
The canonical SMILES for N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine is C=C(C)C(=C)NCC(CCC)CCC.
What is the InChIKey of N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine?
The InChIKey is XMXFLIXWEYANAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N/c1-6-8-13(9-7-2)10-14-12(5)11(3)4/h13-14H,3,5-10H2,1-2,4H3.
What are the key properties of N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine?
N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine has a molecular weight of 195.35 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbuta-1,3-dien-2-yl)-2-propylpentan-1-amine is sourced from PubChem (CID 166712387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).