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

C14H17ClN2O — CID 115245166

IUPAC1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(N(C)CC2(C#N)CCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-17(10-14(9-16)6-3-7-14)13-5-4-11(18-2)8-12(13)15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyPHGYWUZARAXZQZ-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.48
Rot. Bonds4

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

1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile (PubChem CID 115245166) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
PubChem CID115245166
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(N(C)CC2(C#N)CCC2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-17(10-14(9-16)6-3-7-14)13-5-4-11(18-2)8-12(13)15/h4-5,8H,3,6-7,10H2,1-2H3
InChIKeyPHGYWUZARAXZQZ-UHFFFAOYSA-N
XLogP3.48
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245139
1-[(2-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245198
1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245218
2-chloro-N-ethyl-4-methoxy-N-methylaniline
CID 115259322
1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837117
2-chloro-4-methoxy-N-(methoxymethyl)-N-methylaniline
CID 115258388
1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245491
N-(2-chloro-4-methoxyphenyl)-1-cyano-N-methylformamide
CID 115172032
3-N-(2-chloro-4-methoxyphenyl)-3-N-methylpropane-1,2,3-triamine
CID 115119564
1-[(2,4-dimethoxy-N,6-dimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242157
1-[(2-bromo-N-methylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242181
1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242056

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile (CID 115245166) is 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile is COc1ccc(N(C)CC2(C#N)CCC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is PHGYWUZARAXZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-17(10-14(9-16)6-3-7-14)13-5-4-11(18-2)8-12(13)15/h4-5,8H,3,6-7,10H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).