1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile

C14H17ClN2O — CID 115245026

IUPAC1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(Cl)cc1NCC1(C#N)CCC1
InChIInChI=1S/C14H17ClN2O/c1-10-6-13(18-2)12(7-11(10)15)17-9-14(8-16)4-3-5-14/h6-7,17H,3-5,9H2,1-2H3
InChIKeyTWWNBBBHAOQRCR-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.76
Rot. Bonds4

About 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile

1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile (PubChem CID 115245026) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
PubChem CID115245026
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(Cl)cc1NCC1(C#N)CCC1
InChIInChI=1S/C14H17ClN2O/c1-10-6-13(18-2)12(7-11(10)15)17-9-14(8-16)4-3-5-14/h6-7,17H,3-5,9H2,1-2H3
InChIKeyTWWNBBBHAOQRCR-UHFFFAOYSA-N
XLogP3.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245252
1-[(2,4-dimethoxy-6-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245077
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929195
1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245090
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
N'-(5-chloro-2-methoxy-4-methylphenyl)methanediamine
CID 115225402
1-[(5-chloro-2,4-dimethoxyanilino)methyl]cyclopentan-1-ol
CID 65210732
1-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929209
N-[[1-(aminomethyl)cyclobutyl]methyl]-2-methoxy-4,5-dimethylaniline
CID 115245582
1-[(2-methoxy-4,6-dimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115241999
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
1-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929182

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile (CID 115245026) is 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile is COc1cc(C)c(Cl)cc1NCC1(C#N)CCC1.
What is the InChIKey of 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is TWWNBBBHAOQRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-10-6-13(18-2)12(7-11(10)15)17-9-14(8-16)4-3-5-14/h6-7,17H,3-5,9H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile?
1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).