(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate

C15H20BrNO2 — CID 82823967

IUPAC(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1(C(=O)OCc2ccccc2Br)CCCCC1
InChIInChI=1S/C15H20BrNO2/c16-13-7-3-2-6-12(13)10-19-14(18)15(11-17)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,17H2
InChIKeyHQRFDQJUEGWODP-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.40
Rot. Bonds4

About (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate

(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 82823967) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID82823967
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate
SMILESNCC1(C(=O)OCc2ccccc2Br)CCCCC1
InChIInChI=1S/C15H20BrNO2/c16-13-7-3-2-6-12(13)10-19-14(18)15(11-17)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,17H2
InChIKeyHQRFDQJUEGWODP-UHFFFAOYSA-N
XLogP3.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

(2-bromophenyl)methyl 3-ethylpiperidine-3-carboxylate
CID 82824680
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119707366
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclobutane-1-carboxamide
CID 113311677
(2-bromophenyl)methyl 4-propylpiperidine-4-carboxylate
CID 82824789
[1-[(2-bromophenyl)methoxy]cyclopentyl]methanamine
CID 82831596
1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812
1-(aminomethyl)-N-[(2-bromophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 115447915
(2-bromophenyl)methyl 2-amino-1-methylcyclopentane-1-carboxylate
CID 82824672
3-[2-[1-(aminomethyl)cyclohexanecarbonyl]oxyphenyl]propanoic acid
CID 139611106
(2-bromophenyl)methyl 3-aminooxolane-3-carboxylate
CID 82824667
(2-fluorophenyl)methyl 1-aminocyclopentane-1-carboxylate
CID 63932845
1-(aminomethyl)-N-[(2-bromophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 113312820

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate (CID 82823967) is (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate is NCC1(C(=O)OCc2ccccc2Br)CCCCC1.
What is the InChIKey of (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is HQRFDQJUEGWODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c16-13-7-3-2-6-12(13)10-19-14(18)15(11-17)8-4-1-5-9-15/h2-3,6-7H,1,4-5,8-11,17H2.
What are the key properties of (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate?
(2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 1-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 82823967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).