2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine

C15H25N3 — CID 113333701

IUPAC2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NCCN1CCCCCC1
InChIInChI=1S/C15H25N3/c1-13-7-6-8-14(16)15(13)17-9-12-18-10-4-2-3-5-11-18/h6-8,17H,2-5,9-12,16H2,1H3
InChIKeyLTNDYHXYKNDCEL-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.87
Rot. Bonds4

About 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine

2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine (PubChem CID 113333701) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
PubChem CID113333701
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine
SMILESCc1cccc(N)c1NCCN1CCCCCC1
InChIInChI=1S/C15H25N3/c1-13-7-6-8-14(16)15(13)17-9-12-18-10-4-2-3-5-11-18/h6-8,17H,2-5,9-12,16H2,1H3
InChIKeyLTNDYHXYKNDCEL-UHFFFAOYSA-N
XLogP2.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-2,6-dimethylaniline
CID 54807240
2-[2-(azepan-1-yl)ethylamino]-3-methylbenzonitrile
CID 107111117
3-amino-2-(2-piperidin-1-ylethylamino)benzoic acid
CID 112578505
2,6-dimethyl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 62331138
3-methyl-2-(2-pyrrolidin-1-ylethylamino)benzenecarbothioamide
CID 107108207
3-amino-2-(2-pyrrolidin-1-ylethylamino)benzamide
CID 112578815
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
2-amino-6-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 55097806
N-(2-amino-6-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 43375431
2-N-(2-cyclohexyloxyethyl)-3-methylbenzene-1,2-diamine
CID 115550552
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 61242311

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine (CID 113333701) is 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine is Cc1cccc(N)c1NCCN1CCCCCC1.
What is the InChIKey of 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine?
The InChIKey is LTNDYHXYKNDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-13-7-6-8-14(16)15(13)17-9-12-18-10-4-2-3-5-11-18/h6-8,17H,2-5,9-12,16H2,1H3.
What are the key properties of 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine?
2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine has a molecular weight of 247.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(azepan-1-yl)ethyl]-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 113333701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).