1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile

C12H13BrN2 — CID 115242181

IUPAC1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile
SMILESCN(CC1(C#N)CC1)c1ccccc1Br
InChIInChI=1S/C12H13BrN2/c1-15(9-12(8-14)6-7-12)11-5-3-2-4-10(11)13/h2-5H,6-7,9H2,1H3
InChIKeyNCHUJNXYAIDSNE-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.19
Rot. Bonds3

About 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile

1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile (PubChem CID 115242181) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile
PubChem CID115242181
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile
SMILESCN(CC1(C#N)CC1)c1ccccc1Br
InChIInChI=1S/C12H13BrN2/c1-15(9-12(8-14)6-7-12)11-5-3-2-4-10(11)13/h2-5H,6-7,9H2,1H3
InChIKeyNCHUJNXYAIDSNE-UHFFFAOYSA-N
XLogP3.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245198
1-[(N-methyl-4-phenylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242095
1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242056
1-[[methyl-(3-methylthiophen-2-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242191
1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245166
2-bromo-N-methyl-N-(2-methylpropyl)aniline
CID 11149184
N'-(2-bromophenyl)-N,N'-dimethylmethanediamine
CID 115226768
1-(2-bromo-N-methylanilino)propan-2-ol
CID 82117993
2-(2-bromo-N-methylanilino)-2-methylpropanenitrile
CID 115129229
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245139
1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245218

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile (CID 115242181) is 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile is CN(CC1(C#N)CC1)c1ccccc1Br.
What is the InChIKey of 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile?
The InChIKey is NCHUJNXYAIDSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-15(9-12(8-14)6-7-12)11-5-3-2-4-10(11)13/h2-5H,6-7,9H2,1H3.
What are the key properties of 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile?
1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).