(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate

C16H22BrNO2 — CID 82823611

IUPAC(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(N)(C(=O)OCc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO2/c1-2-12-6-8-16(18,9-7-12)15(19)20-11-13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11,18H2,1H3
InChIKeyPQHPXDCXAWWEEO-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.79
Rot. Bonds4

About (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate

(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate (PubChem CID 82823611) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
PubChem CID82823611
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(N)(C(=O)OCc2cccc(Br)c2)CC1
InChIInChI=1S/C16H22BrNO2/c1-2-12-6-8-16(18,9-7-12)15(19)20-11-13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11,18H2,1H3
InChIKeyPQHPXDCXAWWEEO-UHFFFAOYSA-N
XLogP3.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 82824551
(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
CID 82824547
(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 65127092
N-[(3-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451744
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
1-[(3-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423354
(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
CID 82824071
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
(3-bromophenyl)methyl 2-aminopentanoate
CID 82824771
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
The IUPAC name of (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate (CID 82823611) is (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate is CCC1CCC(N)(C(=O)OCc2cccc(Br)c2)CC1.
What is the InChIKey of (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
The InChIKey is PQHPXDCXAWWEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-12-6-8-16(18,9-7-12)15(19)20-11-13-4-3-5-14(17)10-13/h3-5,10,12H,2,6-9,11,18H2,1H3.
What are the key properties of (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate?
(3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate has a molecular weight of 340.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 82823611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).