2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile

C14H19ClN2O — CID 115254045

IUPAC2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccc(OC)cc1Cl
InChIInChI=1S/C14H19ClN2O/c1-3-11(9-16)10-17-7-6-12-4-5-13(18-2)8-14(12)15/h4-5,8,11,17H,3,6-7,10H2,1-2H3
InChIKeyRPFVGWGPXRLZBT-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.03
Rot. Bonds7

About 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile

2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile (PubChem CID 115254045) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
PubChem CID115254045
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccc(OC)cc1Cl
InChIInChI=1S/C14H19ClN2O/c1-3-11(9-16)10-17-7-6-12-4-5-13(18-2)8-14(12)15/h4-5,8,11,17H,3,6-7,10H2,1-2H3
InChIKeyRPFVGWGPXRLZBT-UHFFFAOYSA-N
XLogP3.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chloro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 112513366
2-[[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]methyl]butanenitrile
CID 115254023
2-[[2-(5-chloro-2-fluorophenyl)ethylamino]methyl]butanenitrile
CID 115254049
N'-[2-(2-chloro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195439
4-(2-chloro-4-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65303527
4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217795
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
N-[2-(2-chloro-4-methoxyphenyl)ethyl]propane-1-sulfonamide
CID 110789776
5-(2-chloro-4-methoxyphenyl)-N-ethyl-3-methylpentan-1-amine
CID 65304123
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
CID 115254073

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile?
The IUPAC name of 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile (CID 115254045) is 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile is CCC(C#N)CNCCc1ccc(OC)cc1Cl.
What is the InChIKey of 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile?
The InChIKey is RPFVGWGPXRLZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-3-11(9-16)10-17-7-6-12-4-5-13(18-2)8-14(12)15/h4-5,8,11,17H,3,6-7,10H2,1-2H3.
What are the key properties of 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile?
2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile is sourced from PubChem (CID 115254045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).