4-(2-methylazepan-1-yl)benzene-1,2-diamine

C13H21N3 — CID 106750861

IUPAC4-(2-methylazepan-1-yl)benzene-1,2-diamine
SMILESCC1CCCCCN1c1ccc(N)c(N)c1
InChIInChI=1S/C13H21N3/c1-10-5-3-2-4-8-16(10)11-6-7-12(14)13(15)9-11/h6-7,9-10H,2-5,8,14-15H2,1H3
InChIKeyBQNZDMIKKMBISD-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.62
Rot. Bonds1

About 4-(2-methylazepan-1-yl)benzene-1,2-diamine

4-(2-methylazepan-1-yl)benzene-1,2-diamine (PubChem CID 106750861) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-(2-methylazepan-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(2-methylazepan-1-yl)benzene-1,2-diamine
PubChem CID106750861
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-(2-methylazepan-1-yl)benzene-1,2-diamine
SMILESCC1CCCCCN1c1ccc(N)c(N)c1
InChIInChI=1S/C13H21N3/c1-10-5-3-2-4-8-16(10)11-6-7-12(14)13(15)9-11/h6-7,9-10H,2-5,8,14-15H2,1H3
InChIKeyBQNZDMIKKMBISD-UHFFFAOYSA-N
XLogP2.62
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.62
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

2-methyl-4-(2-methylpiperidin-1-yl)aniline
CID 43384883
4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline
CID 30048695
4-(2-methylazepan-1-yl)-2-propan-2-yloxyaniline
CID 83002820
5-[(2R)-2-methylpiperidin-1-yl]-2-methylsulfonylaniline
CID 86323809
5-(2-methylpiperidin-1-yl)pyridin-2-amine
CID 43188334
2-methyl-4-(2-methylazepan-1-yl)benzenecarboximidamide
CID 81279467
[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 169489236
4-(azocan-1-yl)benzene-1,2-diamine
CID 106750210
1-[4-(2-methylpiperidin-1-yl)phenyl]ethanone
CID 43176941
7-(2-methylazepan-1-yl)-1,2,3,4-tetrahydroquinoline
CID 81215477
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
6-(2-methylpiperidin-1-yl)pyridine-3,4-diamine
CID 165447697

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylazepan-1-yl)benzene-1,2-diamine?
The IUPAC name of 4-(2-methylazepan-1-yl)benzene-1,2-diamine (CID 106750861) is 4-(2-methylazepan-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-(2-methylazepan-1-yl)benzene-1,2-diamine?
The canonical SMILES for 4-(2-methylazepan-1-yl)benzene-1,2-diamine is CC1CCCCCN1c1ccc(N)c(N)c1.
What is the InChIKey of 4-(2-methylazepan-1-yl)benzene-1,2-diamine?
The InChIKey is BQNZDMIKKMBISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-10-5-3-2-4-8-16(10)11-6-7-12(14)13(15)9-11/h6-7,9-10H,2-5,8,14-15H2,1H3.
What are the key properties of 4-(2-methylazepan-1-yl)benzene-1,2-diamine?
4-(2-methylazepan-1-yl)benzene-1,2-diamine has a molecular weight of 219.33 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylazepan-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 106750861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).