tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate

C18H27ClN2O2 — CID 86277390

IUPACtert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-16-9-7-15(8-10-16)20-12-13-5-4-6-14(19)11-13/h4-6,11,15-16,20H,7-10,12H2,1-3H3,(H,21,22)
InChIKeyHJXTYXBRUADTPA-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate

tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate (PubChem CID 86277390) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
PubChem CID86277390
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-16-9-7-15(8-10-16)20-12-13-5-4-6-14(19)11-13/h4-6,11,15-16,20H,7-10,12H2,1-3H3,(H,21,22)
InChIKeyHJXTYXBRUADTPA-UHFFFAOYSA-N
XLogP4.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339
(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
CID 91616065
tert-butyl N-[(1R,3S)-3-[(3-chlorophenyl)methylcarbamoyl]cyclohexyl]carbamate
CID 124674989
tert-butyl N-[[2-[(3-chlorophenyl)methylamino]cyclohexyl]methyl]carbamate
CID 113242210
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[3-[(3-bromophenyl)methylamino]cyclobutyl]carbamate
CID 80560677
tert-butyl N-[4-[(2,4,5-trimethylphenyl)methylamino]cyclohexyl]carbamate
CID 113240121
tert-butyl N-[3-[(4-chlorophenyl)methylamino]cyclobutyl]carbamate
CID 80558975
4-tert-butyl-N-[(3-chlorophenyl)methyl]cycloheptan-1-amine
CID 65089981
tert-butyl N-[4-(furan-2-ylmethylamino)cyclohexyl]carbamate
CID 78998933
tert-butyl N-[4-[(5-bromo-3-pyridinyl)methylamino]cyclohexyl]carbamate
CID 104856976
tert-butyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11960999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate (CID 86277390) is tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate?
The InChIKey is HJXTYXBRUADTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-16-9-7-15(8-10-16)20-12-13-5-4-6-14(19)11-13/h4-6,11,15-16,20H,7-10,12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate?
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate has a molecular weight of 338.88 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 86277390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).