N'-(3-ethylphenyl)methanediamine

C9H14N2 — CID 89312870

IUPACN'-(3-ethylphenyl)methanediamine
SMILESCCc1cccc(NCN)c1
InChIInChI=1S/C9H14N2/c1-2-8-4-3-5-9(6-8)11-7-10/h3-6,11H,2,7,10H2,1H3
InChIKeyXEQRQLGHVSYVSY-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.58
Rot. Bonds3

About N'-(3-ethylphenyl)methanediamine

N'-(3-ethylphenyl)methanediamine (PubChem CID 89312870) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is N'-(3-ethylphenyl)methanediamine.

Molecular Properties

Compound NameN'-(3-ethylphenyl)methanediamine
PubChem CID89312870
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC NameN'-(3-ethylphenyl)methanediamine
SMILESCCc1cccc(NCN)c1
InChIInChI=1S/C9H14N2/c1-2-8-4-3-5-9(6-8)11-7-10/h3-6,11H,2,7,10H2,1H3
InChIKeyXEQRQLGHVSYVSY-UHFFFAOYSA-N
XLogP1.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N'-(3-ethylphenyl)methanediamine 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

CID 58064173
CID 58064173
N-[(3,5-dichlorophenyl)methyl]-3-ethylaniline
CID 60788560
4-(3-ethylanilino)-2-methylbutan-2-ol
CID 79360431
(3-ethylanilino) thiohypofluorite
CID 175524944
3-ethyl-N-(4-phenylbutyl)aniline
CID 114333153
3-ethyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 131186122
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563
ethyl 3-(3-ethylanilino)propanoate
CID 43365421
N-[(3,4-dichlorophenyl)methyl]-3-ethylaniline
CID 29298509
3-ethyl-N-(3-phenylprop-2-ynyl)aniline
CID 62339172
2-ethyl-2-[(3-ethylanilino)methyl]butan-1-ol
CID 81411805
3-ethyl-N-(4-methylsulfanylbutyl)aniline
CID 103087215

Frequently Asked Questions

What is the IUPAC name of N'-(3-ethylphenyl)methanediamine?
The IUPAC name of N'-(3-ethylphenyl)methanediamine (CID 89312870) is N'-(3-ethylphenyl)methanediamine.
What is the SMILES notation for N'-(3-ethylphenyl)methanediamine?
The canonical SMILES for N'-(3-ethylphenyl)methanediamine is CCc1cccc(NCN)c1.
What is the InChIKey of N'-(3-ethylphenyl)methanediamine?
The InChIKey is XEQRQLGHVSYVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-2-8-4-3-5-9(6-8)11-7-10/h3-6,11H,2,7,10H2,1H3.
What are the key properties of N'-(3-ethylphenyl)methanediamine?
N'-(3-ethylphenyl)methanediamine has a molecular weight of 150.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethylphenyl)methanediamine is sourced from PubChem (CID 89312870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).