2-chloro-4-(3,3-diethoxypropylamino)benzonitrile

C14H19ClN2O2 — CID 81093718

IUPAC2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
SMILESCCOC(CCNc1ccc(C#N)c(Cl)c1)OCC
InChIInChI=1S/C14H19ClN2O2/c1-3-18-14(19-4-2)7-8-17-12-6-5-11(10-16)13(15)9-12/h5-6,9,14,17H,3-4,7-8H2,1-2H3
InChIKeyBTABHARZEUIDRT-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.41
Rot. Bonds8

About 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile

2-chloro-4-(3,3-diethoxypropylamino)benzonitrile (PubChem CID 81093718) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
PubChem CID81093718
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
SMILESCCOC(CCNc1ccc(C#N)c(Cl)c1)OCC
InChIInChI=1S/C14H19ClN2O2/c1-3-18-14(19-4-2)7-8-17-12-6-5-11(10-16)13(15)9-12/h5-6,9,14,17H,3-4,7-8H2,1-2H3
InChIKeyBTABHARZEUIDRT-UHFFFAOYSA-N
XLogP3.41
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(pentylamino)benzonitrile
CID 43168369
ethyl 3-(3-chloro-4-cyanoanilino)propanoate
CID 43365474
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472
2-chloro-4-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 62944344
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 61070703
2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile (CID 81093718) is 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile is CCOC(CCNc1ccc(C#N)c(Cl)c1)OCC.
What is the InChIKey of 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile?
The InChIKey is BTABHARZEUIDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-3-18-14(19-4-2)7-8-17-12-6-5-11(10-16)13(15)9-12/h5-6,9,14,17H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile?
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile has a molecular weight of 282.77 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-diethoxypropylamino)benzonitrile is sourced from PubChem (CID 81093718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).