1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile

C15H20N2O2 — CID 115245139

IUPAC1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(N(C)CC2(C#N)CCC2)c(OC)c1
InChIInChI=1S/C15H20N2O2/c1-17(11-15(10-16)7-4-8-15)13-6-5-12(18-2)9-14(13)19-3/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyMKKIXDQXLGUUHS-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.83
Rot. Bonds5

About 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile

1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile (PubChem CID 115245139) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
PubChem CID115245139
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(N(C)CC2(C#N)CCC2)c(OC)c1
InChIInChI=1S/C15H20N2O2/c1-17(11-15(10-16)7-4-8-15)13-6-5-12(18-2)9-14(13)19-3/h5-6,9H,4,7-8,11H2,1-3H3
InChIKeyMKKIXDQXLGUUHS-UHFFFAOYSA-N
XLogP2.83
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245166
1-[(2-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245198
1-[(2,4-dimethoxy-N,6-dimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242157
N-ethyl-2,4-dimethoxy-N-methylaniline
CID 115259289
1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245491
N-(chloromethyl)-2,4-dimethoxy-N-methylaniline
CID 115262832
1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
3-[(4-methoxy-N,2,3-trimethylanilino)methyl]oxetane-3-carbonitrile
CID 115247896
1-[(N,2,5-trimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115242056
N'-(2,4-dimethoxyphenyl)-N'-methylbutane-1,4-diamine
CID 94264285
1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245218
1-[(2,4-dimethoxy-6-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245077

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile (CID 115245139) is 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile is COc1ccc(N(C)CC2(C#N)CCC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is MKKIXDQXLGUUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17(11-15(10-16)7-4-8-15)13-6-5-12(18-2)9-14(13)19-3/h5-6,9H,4,7-8,11H2,1-3H3.
What are the key properties of 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile?
1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).