methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate

C17H24ClNO2 — CID 60860658

IUPACmethyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(N)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C17H24ClNO2/c1-21-16(20)12-17(9-3-2-4-10-17)11-15(19)13-5-7-14(18)8-6-13/h5-8,15H,2-4,9-12,19H2,1H3
InChIKeyXKBDINJPHWDJRR-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.24
Rot. Bonds5

About methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate

methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate (PubChem CID 60860658) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate
PubChem CID60860658
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Namemethyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate
SMILESCOC(=O)CC1(CC(N)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C17H24ClNO2/c1-21-16(20)12-17(9-3-2-4-10-17)11-15(19)13-5-7-14(18)8-6-13/h5-8,15H,2-4,9-12,19H2,1H3
InChIKeyXKBDINJPHWDJRR-UHFFFAOYSA-N
XLogP4.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[2-amino-2-(5-bromothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 61104186
methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate
CID 80532193
methyl 2-[1-[2-amino-2-(2,4-difluorophenyl)ethyl]cyclopentyl]acetate
CID 61070965
methyl 2-[1-[2-amino-2-(2,5-dibromophenyl)ethyl]cyclopentyl]acetate
CID 61070207
methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
CID 102828927
ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 102828971
methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777510
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl 2-[1-[(4-chlorophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776727
methyl 3-amino-4-(4-chlorophenyl)-4-hydroxybutanoate
CID 82347914
1-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119334765

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate (CID 60860658) is methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate is COC(=O)CC1(CC(N)c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate?
The InChIKey is XKBDINJPHWDJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-21-16(20)12-17(9-3-2-4-10-17)11-15(19)13-5-7-14(18)8-6-13/h5-8,15H,2-4,9-12,19H2,1H3.
What are the key properties of methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate?
methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate has a molecular weight of 309.84 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate is sourced from PubChem (CID 60860658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).