(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate

C16H22ClNO2 — CID 65127092

IUPAC(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(N)(C(=O)OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-12-7-9-16(18,10-8-12)15(19)20-11-13-3-5-14(17)6-4-13/h3-6,12H,2,7-11,18H2,1H3
InChIKeyBFWUEUBFECCZCK-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.68
Rot. Bonds4

About (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate

(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate (PubChem CID 65127092) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
PubChem CID65127092
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(N)(C(=O)OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-12-7-9-16(18,10-8-12)15(19)20-11-13-3-5-14(17)6-4-13/h3-6,12H,2,7-11,18H2,1H3
InChIKeyBFWUEUBFECCZCK-UHFFFAOYSA-N
XLogP3.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 82823611
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442908
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
oxetan-3-yl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 102606951
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate
CID 60584159
(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 82824551
cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 3044659
(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate
CID 91327408
(4-chlorophenyl)methyl (2S)-2-aminopropanoate
CID 54528186
(4-chlorophenyl)methyl N,N-dimethylcarbamate
CID 12963457

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate (CID 65127092) is (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate is CCC1CCC(N)(C(=O)OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
The InChIKey is BFWUEUBFECCZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-12-7-9-16(18,10-8-12)15(19)20-11-13-3-5-14(17)6-4-13/h3-6,12H,2,7-11,18H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate has a molecular weight of 295.81 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 65127092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).