1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile

C13H15ClN2O — CID 115242214

IUPAC1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(Cl)cc1CNCC1(C#N)CC1
InChIInChI=1S/C13H15ClN2O/c1-17-12-3-2-11(14)6-10(12)7-16-9-13(8-15)4-5-13/h2-3,6,16H,4-5,7,9H2,1H3
InChIKeyVCHMGXFEYVFYOJ-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.74
Rot. Bonds5

About 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile

1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242214) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242214
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(Cl)cc1CNCC1(C#N)CC1
InChIInChI=1S/C13H15ClN2O/c1-17-12-3-2-11(14)6-10(12)7-16-9-13(8-15)4-5-13/h2-3,6,16H,4-5,7,9H2,1H3
InChIKeyVCHMGXFEYVFYOJ-UHFFFAOYSA-N
XLogP2.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
1-[[(2,4-dichlorophenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242301
1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245252
1-(5-chloro-2-methoxyphenyl)-N-[[1-(chloromethyl)cyclopentyl]methyl]methanamine
CID 113294642
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242903
[1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358964
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65116363
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254453
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242262

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile (CID 115242214) is 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile is COc1ccc(Cl)cc1CNCC1(C#N)CC1.
What is the InChIKey of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is VCHMGXFEYVFYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-17-12-3-2-11(14)6-10(12)7-16-9-13(8-15)4-5-13/h2-3,6,16H,4-5,7,9H2,1H3.
What are the key properties of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile?
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).