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

C15H20BrNO2 — CID 82824551

IUPAC(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(N)(C(=O)OCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO2/c1-11-5-7-15(17,8-6-11)14(18)19-10-12-3-2-4-13(16)9-12/h2-4,9,11H,5-8,10,17H2,1H3
InChIKeyKXDMTFQGPNCELZ-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.40
Rot. Bonds3

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

(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate (PubChem CID 82824551) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
PubChem CID82824551
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(N)(C(=O)OCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H20BrNO2/c1-11-5-7-15(17,8-6-11)14(18)19-10-12-3-2-4-13(16)9-12/h2-4,9,11H,5-8,10,17H2,1H3
InChIKeyKXDMTFQGPNCELZ-UHFFFAOYSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.40
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
(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
CID 82824547
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
1-bromo-3-[[1-(iodomethyl)-4-methylcyclohexyl]oxymethyl]benzene
CID 114774884
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide
CID 114314942
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
1-[(3-bromophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 64776203
2-(3-bromophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanol
CID 116754566
(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate?
The IUPAC name of (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate (CID 82824551) is (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate is CC1CCC(N)(C(=O)OCc2cccc(Br)c2)CC1.
What is the InChIKey of (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate?
The InChIKey is KXDMTFQGPNCELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-11-5-7-15(17,8-6-11)14(18)19-10-12-3-2-4-13(16)9-12/h2-4,9,11H,5-8,10,17H2,1H3.
What are the key properties of (3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate?
(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 3.40, 3 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-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 82824551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).