2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile

C17H18ClN3 — CID 62493361

IUPAC2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
SMILESCCCN(Cc1ccccc1N)c1ccc(Cl)cc1C#N
InChIInChI=1S/C17H18ClN3/c1-2-9-21(12-13-5-3-4-6-16(13)20)17-8-7-15(18)10-14(17)11-19/h3-8,10H,2,9,12,20H2,1H3
InChIKeyDWAUTMNNBBDQTE-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.21
Rot. Bonds5

About 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile

2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile (PubChem CID 62493361) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
PubChem CID62493361
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
SMILESCCCN(Cc1ccccc1N)c1ccc(Cl)cc1C#N
InChIInChI=1S/C17H18ClN3/c1-2-9-21(12-13-5-3-4-6-16(13)20)17-8-7-15(18)10-14(17)11-19/h3-8,10H,2,9,12,20H2,1H3
InChIKeyDWAUTMNNBBDQTE-UHFFFAOYSA-N
XLogP4.21
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
CID 114895090
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
5-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 62492569
2-N-[(2,4-dichlorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
CID 63533670
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231
2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
CID 60877021
2-[(2-aminophenyl)methyl-propylamino]pyridine-4-carbonitrile
CID 60877236
2-N-[(2,3-dichlorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
CID 107306759
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076
2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
CID 135144505
5-chloro-2-(N-ethylanilino)benzonitrile
CID 63509917

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile?
The IUPAC name of 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile (CID 62493361) is 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile?
The canonical SMILES for 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile is CCCN(Cc1ccccc1N)c1ccc(Cl)cc1C#N.
What is the InChIKey of 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile?
The InChIKey is DWAUTMNNBBDQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-2-9-21(12-13-5-3-4-6-16(13)20)17-8-7-15(18)10-14(17)11-19/h3-8,10H,2,9,12,20H2,1H3.
What are the key properties of 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile?
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile has a molecular weight of 299.81 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile is sourced from PubChem (CID 62493361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).