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

C18H28ClN — CID 81365897

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(N[C@@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H28ClN/c1-3-6-15-7-4-10-18(12-11-15)20-14(2)16-8-5-9-17(19)13-16/h5,8-9,13-15,18,20H,3-4,6-7,10-12H2,1-2H3/t14-,15?,18?/m0/s1
InChIKeyGGQDZPRRRCCGGR-SYJJWHGVSA-N
MW293.88 g/mol
LogP5.74
Rot. Bonds5

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine (PubChem CID 81365897) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine
PubChem CID81365897
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(N[C@@H](C)c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H28ClN/c1-3-6-15-7-4-10-18(12-11-15)20-14(2)16-8-5-9-17(19)13-16/h5,8-9,13-15,18,20H,3-4,6-7,10-12H2,1-2H3/t14-,15?,18?/m0/s1
InChIKeyGGQDZPRRRCCGGR-SYJJWHGVSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine
CID 81365963
4-tert-butyl-N-[1-(3-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089853
4-tert-butyl-N-[(1R)-1-(3-chlorophenyl)ethyl]cyclohexan-1-amine
CID 29045070
4-propyl-N-(1-pyridin-3-ylethyl)cycloheptan-1-amine
CID 65087116
4-N-[1-(3-chlorophenyl)ethyl]cyclohexane-1,4-diamine
CID 62313851
4-propyl-N-(1-pyridin-4-ylethyl)cycloheptan-1-amine
CID 65087218
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-propylcyclohexan-1-amine
CID 81375811
N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine
CID 65091642
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 81366711
N-(2-methyl-1-phenylpropyl)-4-propylcycloheptan-1-amine
CID 65086617
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methoxycyclohexan-1-amine
CID 113414414
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-methylazepan-4-amine
CID 81366828

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine (CID 81365897) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine is CCCC1CCCC(N[C@@H](C)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine?
The InChIKey is GGQDZPRRRCCGGR-SYJJWHGVSA-N. The full InChI is InChI=1S/C18H28ClN/c1-3-6-15-7-4-10-18(12-11-15)20-14(2)16-8-5-9-17(19)13-16/h5,8-9,13-15,18,20H,3-4,6-7,10-12H2,1-2H3/t14-,15?,18?/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine?
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-propylcycloheptan-1-amine has a molecular weight of 293.88 g/mol, XLogP of 5.74, 5 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-propylcycloheptan-1-amine is sourced from PubChem (CID 81365897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).