3-[1-(azepan-1-yl)ethyl]aniline

C14H22N2 — CID 61262195

IUPAC3-[1-(azepan-1-yl)ethyl]aniline
SMILESCC(c1cccc(N)c1)N1CCCCCC1
InChIInChI=1S/C14H22N2/c1-12(13-7-6-8-14(15)11-13)16-9-4-2-3-5-10-16/h6-8,11-12H,2-5,9-10,15H2,1H3
InChIKeyPXEQHBJNFCNFQJ-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.21
Rot. Bonds2

About 3-[1-(azepan-1-yl)ethyl]aniline

3-[1-(azepan-1-yl)ethyl]aniline (PubChem CID 61262195) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-[1-(azepan-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(azepan-1-yl)ethyl]aniline
PubChem CID61262195
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name3-[1-(azepan-1-yl)ethyl]aniline
SMILESCC(c1cccc(N)c1)N1CCCCCC1
InChIInChI=1S/C14H22N2/c1-12(13-7-6-8-14(15)11-13)16-9-4-2-3-5-10-16/h6-8,11-12H,2-5,9-10,15H2,1H3
InChIKeyPXEQHBJNFCNFQJ-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(1,4-oxazepan-4-yl)ethyl]aniline
CID 62987222
3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline
CID 62937705
3-[1-(3-methylpiperidin-1-yl)ethyl]aniline
CID 61262194
1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol
CID 106667852
3-[1-(2-azaspiro[3.3]heptan-2-yl)ethyl]aniline
CID 79689666
1-[1-(3-aminophenyl)ethyl]-N-cyclohexylpiperidine-4-carboxamide
CID 131736798
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
3-[1-(3,5-dimethylpiperidin-1-yl)ethyl]aniline
CID 61263126
3-[1-[4-(methoxymethyl)piperidin-1-yl]ethyl]aniline
CID 63973619
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
1-[1-(3-aminophenyl)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166588
3-[1-(3,4-dimethylpiperazin-1-yl)ethyl]aniline
CID 63603446

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-yl)ethyl]aniline?
The IUPAC name of 3-[1-(azepan-1-yl)ethyl]aniline (CID 61262195) is 3-[1-(azepan-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[1-(azepan-1-yl)ethyl]aniline?
The canonical SMILES for 3-[1-(azepan-1-yl)ethyl]aniline is CC(c1cccc(N)c1)N1CCCCCC1.
What is the InChIKey of 3-[1-(azepan-1-yl)ethyl]aniline?
The InChIKey is PXEQHBJNFCNFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-12(13-7-6-8-14(15)11-13)16-9-4-2-3-5-10-16/h6-8,11-12H,2-5,9-10,15H2,1H3.
What are the key properties of 3-[1-(azepan-1-yl)ethyl]aniline?
3-[1-(azepan-1-yl)ethyl]aniline has a molecular weight of 218.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-1-yl)ethyl]aniline is sourced from PubChem (CID 61262195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).