(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate

C14H18BrNO2 — CID 82824678

IUPAC(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
SMILESNC1CCC(C(=O)OCc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-4-2-1-3-11(13)9-18-14(17)10-5-7-12(16)8-6-10/h1-4,10,12H,5-9,16H2
InChIKeySAHQSFSCYZYZPA-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.01
Rot. Bonds3

About (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate

(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate (PubChem CID 82824678) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
PubChem CID82824678
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate
SMILESNC1CCC(C(=O)OCc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-4-2-1-3-11(13)9-18-14(17)10-5-7-12(16)8-6-10/h1-4,10,12H,5-9,16H2
InChIKeySAHQSFSCYZYZPA-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate (CID 82824678) is (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate is NC1CCC(C(=O)OCc2ccccc2Br)CC1.
What is the InChIKey of (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate?
The InChIKey is SAHQSFSCYZYZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-4-2-1-3-11(13)9-18-14(17)10-5-7-12(16)8-6-10/h1-4,10,12H,5-9,16H2.
What are the key properties of (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate?
(2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-aminocyclohexane-1-carboxylate is sourced from PubChem (CID 82824678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).