1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid

C12H14BrNO2 — CID 115242975

IUPAC1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCc2ccccc2Br)CC1
InChIInChI=1S/C12H14BrNO2/c13-10-4-2-1-3-9(10)7-14-8-12(5-6-12)11(15)16/h1-4,14H,5-8H2,(H,15,16)
InChIKeyXJTYPZMZGIFNDS-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.40
Rot. Bonds5

About 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242975) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115242975
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCc2ccccc2Br)CC1
InChIInChI=1S/C12H14BrNO2/c13-10-4-2-1-3-9(10)7-14-8-12(5-6-12)11(15)16/h1-4,14H,5-8H2,(H,15,16)
InChIKeyXJTYPZMZGIFNDS-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2-bromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931838
1-(2-bromophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735964
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclobutane-1-carboxamide
CID 113311677
1-[[(2,5-dimethylphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242888
2-[4-[[(2-bromophenyl)methylamino]methyl]phenyl]acetic acid
CID 103244811
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
1-[(2-bromophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402725
1-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113312020
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119707366
1-[(2-bromophenyl)methylcarbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63149203
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
1-[[2-(2-methoxyphenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243096

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid (CID 115242975) is 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNCc2ccccc2Br)CC1.
What is the InChIKey of 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XJTYPZMZGIFNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c13-10-4-2-1-3-9(10)7-14-8-12(5-6-12)11(15)16/h1-4,14H,5-8H2,(H,15,16).
What are the key properties of 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 284.15 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-bromophenyl)methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).