N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine

C17H26ClN — CID 81365963

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(N[C@@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H26ClN/c1-3-14-6-4-9-17(11-10-14)19-13(2)15-7-5-8-16(18)12-15/h5,7-8,12-14,17,19H,3-4,6,9-11H2,1-2H3/t13-,14?,17?/m0/s1
InChIKeyFHQNWPVQQYRLCD-CBCUQQMYSA-N
MW279.85 g/mol
LogP5.35
Rot. Bonds4

About N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine (PubChem CID 81365963) has the molecular formula C17H26ClN and a molecular weight of 279.85 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine
PubChem CID81365963
Molecular FormulaC17H26ClN
Molecular Weight279.85 g/mol
Exact Mass279.18
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(N[C@@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H26ClN/c1-3-14-6-4-9-17(11-10-14)19-13(2)15-7-5-8-16(18)12-15/h5,7-8,12-14,17,19H,3-4,6,9-11H2,1-2H3/t13-,14?,17?/m0/s1
InChIKeyFHQNWPVQQYRLCD-CBCUQQMYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.85
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine
CID 81365897
4-tert-butyl-N-[1-(3-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089853
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 81366711
4-N-[1-(3-chlorophenyl)ethyl]cyclohexane-1,4-diamine
CID 62313851
N-[1-(3,4-difluorophenyl)ethyl]-4-ethylcycloheptan-1-amine
CID 65083844
4-tert-butyl-N-[(1R)-1-(3-chlorophenyl)ethyl]cyclohexan-1-amine
CID 29045070
4-ethyl-N-[(1S)-1-pyridin-3-ylethyl]cycloheptan-1-amine
CID 81407640
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methoxycyclohexan-1-amine
CID 113414414
ethyl 3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]cyclohexane-1-carboxylate
CID 104881605
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-methylazepan-4-amine
CID 81366828
4-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 81376641
3-[1-[(4-ethylcyclohexyl)amino]ethyl]benzonitrile
CID 61466987

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine (CID 81365963) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine is CCC1CCCC(N[C@@H](C)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine?
The InChIKey is FHQNWPVQQYRLCD-CBCUQQMYSA-N. The full InChI is InChI=1S/C17H26ClN/c1-3-14-6-4-9-17(11-10-14)19-13(2)15-7-5-8-16(18)12-15/h5,7-8,12-14,17,19H,3-4,6,9-11H2,1-2H3/t13-,14?,17?/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine?
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine has a molecular weight of 279.85 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine is sourced from PubChem (CID 81365963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).