N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H19ClN2 — CID 21395144

IUPACN-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESClc1ccc(CCNC2=NCCCCC2)cc1
InChIInChI=1S/C14H19ClN2/c15-13-7-5-12(6-8-13)9-11-17-14-4-2-1-3-10-16-14/h5-8H,1-4,9-11H2,(H,16,17)
InChIKeyRWGMKAIQAHCNEK-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.44
Rot. Bonds3

About N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 21395144) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID21395144
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESClc1ccc(CCNC2=NCCCCC2)cc1
InChIInChI=1S/C14H19ClN2/c15-13-7-5-12(6-8-13)9-11-17-14-4-2-1-3-10-16-14/h5-8H,1-4,9-11H2,(H,16,17)
InChIKeyRWGMKAIQAHCNEK-UHFFFAOYSA-N
XLogP3.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-pyridin-4-ylethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79508874
N-[2-(4-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine;hydroiodide
CID 18428438
N-[2-(2-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508216
N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 78909268
N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 659842
N-[2-(2-fluorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508323
1-(4-chlorophenyl)-2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethanone;hydrochloride
CID 44789174
N-(2-chloroethyl)-2,3,4,5-tetrahydropyridin-6-amine;hydrochloride
CID 71308035
N-[2-(3,5-difluorophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508804
N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79508326
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanesulfonic acid
CID 10013743
1-[2-(4-chlorophenyl)ethyl]-3-(cyclohexylidenemethyl)urea
CID 108912710

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 21395144) is N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is Clc1ccc(CCNC2=NCCCCC2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is RWGMKAIQAHCNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c15-13-7-5-12(6-8-13)9-11-17-14-4-2-1-3-10-16-14/h5-8H,1-4,9-11H2,(H,16,17).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 250.77 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 21395144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).