3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine

C17H29N — CID 142055976

IUPAC3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine
SMILESCCCCC(CC)CCNCc1ccccc1C
InChIInChI=1S/C17H29N/c1-4-6-10-16(5-2)12-13-18-14-17-11-8-7-9-15(17)3/h7-9,11,16,18H,4-6,10,12-14H2,1-3H3
InChIKeyXWPHPWNHRCPQRT-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.69
Rot. Bonds9

About 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine

3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine (PubChem CID 142055976) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound Name3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine
PubChem CID142055976
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine
SMILESCCCCC(CC)CCNCc1ccccc1C
InChIInChI=1S/C17H29N/c1-4-6-10-16(5-2)12-13-18-14-17-11-8-7-9-15(17)3/h7-9,11,16,18H,4-6,10,12-14H2,1-3H3
InChIKeyXWPHPWNHRCPQRT-UHFFFAOYSA-N
XLogP4.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-N-[(2-methylphenyl)methyl]heptan-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-[(2,3-dimethylphenyl)methyl]-2-ethylhexan-1-amine
CID 55027033
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
N-[(2-methylphenyl)methyl]dodecan-1-amine
CID 60663920
2-ethyl-N-[(2-ethylphenyl)methyl]hexan-1-amine
CID 63420299
5-ethyl-N-methyl-1-(2-methylphenyl)nonan-3-amine
CID 105103019
N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214735
7-methyl-N-[(2-methylphenyl)methyl]octan-1-amine
CID 28527730
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
N-[(2-methylphenyl)methyl]ethanamine;hydrochloride
CID 17293898
5-[(2-methylphenyl)methylamino]pentanenitrile
CID 60695206
N-[[2-(2-ethylhexoxymethyl)phenyl]methyl]ethanamine
CID 63490739
3-chloro-4-methoxy-N-[(2-methylphenyl)methyl]butan-1-amine
CID 106242611

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine?
The IUPAC name of 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine (CID 142055976) is 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine.
What is the SMILES notation for 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine?
The canonical SMILES for 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine is CCCCC(CC)CCNCc1ccccc1C.
What is the InChIKey of 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine?
The InChIKey is XWPHPWNHRCPQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-4-6-10-16(5-2)12-13-18-14-17-11-8-7-9-15(17)3/h7-9,11,16,18H,4-6,10,12-14H2,1-3H3.
What are the key properties of 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine?
3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2-methylphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 142055976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).