ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate

C16H21BrClNO2 — CID 83232807

IUPACethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C16H21BrClNO2/c1-2-21-16(20)12-4-6-13(7-5-12)19-10-11-3-8-15(18)14(17)9-11/h3,8-9,12-13,19H,2,4-7,10H2,1H3
InChIKeyHBDLYDQGBFNAFW-UHFFFAOYSA-N
MW374.71 g/mol
LogP4.31
Rot. Bonds5

About ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate

ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate (PubChem CID 83232807) has the molecular formula C16H21BrClNO2 and a molecular weight of 374.71 g/mol. Its IUPAC name is ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
PubChem CID83232807
Molecular FormulaC16H21BrClNO2
Molecular Weight374.71 g/mol
Exact Mass373.04
IUPAC Nameethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NCc2ccc(Cl)c(Br)c2)CC1
InChIInChI=1S/C16H21BrClNO2/c1-2-21-16(20)12-4-6-13(7-5-12)19-10-11-3-8-15(18)14(17)9-11/h3,8-9,12-13,19H,2,4-7,10H2,1H3
InChIKeyHBDLYDQGBFNAFW-UHFFFAOYSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-bromo-4-chlorophenyl)methylamino]piperidin-1-yl]-cyclopropylmethanone
CID 83232075
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 63046576
ethyl 4-[(2,4-dimethylphenyl)methylamino]cyclohexane-1-carboxylate
CID 60934439
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-4-amine
CID 83235550
ethyl 2-[2-bromo-4-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63046063
ethyl 4-[(6-methoxy-3-pyridinyl)methylamino]cyclohexane-1-carboxylate
CID 115904668
ethyl 4-[(4-chlorothiophen-2-yl)methylamino]cyclohexane-1-carboxylate
CID 79419998
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
ethyl 2-[(3-bromo-4-chlorophenyl)methylamino]propanoate
CID 83230089
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115908020
ethyl 4-(thiophen-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54867048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate (CID 83232807) is ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NCc2ccc(Cl)c(Br)c2)CC1.
What is the InChIKey of ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate?
The InChIKey is HBDLYDQGBFNAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO2/c1-2-21-16(20)12-4-6-13(7-5-12)19-10-11-3-8-15(18)14(17)9-11/h3,8-9,12-13,19H,2,4-7,10H2,1H3.
What are the key properties of ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate?
ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate has a molecular weight of 374.71 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromo-4-chlorophenyl)methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 83232807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).