2-(azocan-1-yl)-3-methylaniline

C14H22N2 — CID 115549922

IUPAC2-(azocan-1-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCCCCCC1
InChIInChI=1S/C14H22N2/c1-12-8-7-9-13(15)14(12)16-10-5-3-2-4-6-11-16/h7-9H,2-6,10-11,15H2,1H3
InChIKeyPYERVXNXLPHASD-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.35
Rot. Bonds1

About 2-(azocan-1-yl)-3-methylaniline

2-(azocan-1-yl)-3-methylaniline (PubChem CID 115549922) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-(azocan-1-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(azocan-1-yl)-3-methylaniline
PubChem CID115549922
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name2-(azocan-1-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCCCCCC1
InChIInChI=1S/C14H22N2/c1-12-8-7-9-13(15)14(12)16-10-5-3-2-4-6-11-16/h7-9H,2-6,10-11,15H2,1H3
InChIKeyPYERVXNXLPHASD-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(azocan-1-yl)-3-methylaniline 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

3-methyl-2-piperazin-1-ylaniline
CID 23079646
3-(aminomethyl)-2-piperidin-1-ylaniline
CID 70587654
3-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 115550495
2-(azepan-1-yl)-3-fluoroaniline
CID 81311219
3-chloro-2-piperidin-1-ylaniline;dihydrochloride
CID 53412034
2-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylaniline
CID 115549903
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline
CID 115550494
1-[1-(2-amino-6-methylphenyl)piperidin-4-yl]ethanol
CID 106835317
3,5-dimethyl-2-piperidin-1-ylaniline
CID 30029941
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline
CID 115550711
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
1-(2-amino-6-methylphenyl)-3-methylpiperidin-4-ol
CID 114677744

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-3-methylaniline?
The IUPAC name of 2-(azocan-1-yl)-3-methylaniline (CID 115549922) is 2-(azocan-1-yl)-3-methylaniline.
What is the SMILES notation for 2-(azocan-1-yl)-3-methylaniline?
The canonical SMILES for 2-(azocan-1-yl)-3-methylaniline is Cc1cccc(N)c1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-3-methylaniline?
The InChIKey is PYERVXNXLPHASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-12-8-7-9-13(15)14(12)16-10-5-3-2-4-6-11-16/h7-9H,2-6,10-11,15H2,1H3.
What are the key properties of 2-(azocan-1-yl)-3-methylaniline?
2-(azocan-1-yl)-3-methylaniline has a molecular weight of 218.34 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-3-methylaniline is sourced from PubChem (CID 115549922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).