N-[1-(4-chlorophenyl)ethyl]azepan-4-amine

C14H21ClN2 — CID 113361388

IUPACN-[1-(4-chlorophenyl)ethyl]azepan-4-amine
SMILESCC(NC1CCCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2/c1-11(12-4-6-13(15)7-5-12)17-14-3-2-9-16-10-8-14/h4-7,11,14,16-17H,2-3,8-10H2,1H3
InChIKeyYMZACUKLEBNUIZ-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.13
Rot. Bonds3

About N-[1-(4-chlorophenyl)ethyl]azepan-4-amine

N-[1-(4-chlorophenyl)ethyl]azepan-4-amine (PubChem CID 113361388) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]azepan-4-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]azepan-4-amine
PubChem CID113361388
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC NameN-[1-(4-chlorophenyl)ethyl]azepan-4-amine
SMILESCC(NC1CCCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H21ClN2/c1-11(12-4-6-13(15)7-5-12)17-14-3-2-9-16-10-8-14/h4-7,11,14,16-17H,2-3,8-10H2,1H3
InChIKeyYMZACUKLEBNUIZ-UHFFFAOYSA-N
XLogP3.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]piperidin-4-amine
CID 54000637
N-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-4-amine
CID 81347749
N-[(1S)-1-phenylethyl]piperidin-4-amine
CID 81351686
N-[1-(2-fluorophenyl)ethyl]azepan-4-amine
CID 103981604
N-[(1R)-1-(4-chlorophenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 81353525
N-[(1R)-1-(4-chlorophenyl)ethyl]oxan-4-amine
CID 81353413
N-[(1S)-1-(4-chlorophenyl)ethyl]spiro[4.5]decan-8-amine
CID 104978841
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylazepan-4-amine
CID 81353013
N-[1-(4-chlorophenyl)ethyl]-1-methylpiperidin-4-amine
CID 43181057
N-[(1S)-1-(3-methoxyphenyl)ethyl]azepan-4-amine
CID 103982575
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
4-tert-butyl-N-[(1R)-1-(4-chlorophenyl)ethyl]cyclohexan-1-amine
CID 28528172

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]azepan-4-amine?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]azepan-4-amine (CID 113361388) is N-[1-(4-chlorophenyl)ethyl]azepan-4-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]azepan-4-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]azepan-4-amine is CC(NC1CCCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]azepan-4-amine?
The InChIKey is YMZACUKLEBNUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-11(12-4-6-13(15)7-5-12)17-14-3-2-9-16-10-8-14/h4-7,11,14,16-17H,2-3,8-10H2,1H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]azepan-4-amine?
N-[1-(4-chlorophenyl)ethyl]azepan-4-amine has a molecular weight of 252.79 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]azepan-4-amine is sourced from PubChem (CID 113361388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).