4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile

C19H22ClN3O — CID 170226845

IUPAC4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1CN(CCNCCCO)c1ccccc1
InChIInChI=1S/C19H22ClN3O/c20-18-8-7-16(14-21)17(13-18)15-23(11-10-22-9-4-12-24)19-5-2-1-3-6-19/h1-3,5-8,13,22,24H,4,9-12,15H2
InChIKeyNJMZQWOLHDJTPP-UHFFFAOYSA-N
MW343.86 g/mol
LogP3.19
Rot. Bonds9

About 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile

4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile (PubChem CID 170226845) has the molecular formula C19H22ClN3O and a molecular weight of 343.86 g/mol. Its IUPAC name is 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile
PubChem CID170226845
Molecular FormulaC19H22ClN3O
Molecular Weight343.86 g/mol
Exact Mass343.15
IUPAC Name4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1CN(CCNCCCO)c1ccccc1
InChIInChI=1S/C19H22ClN3O/c20-18-8-7-16(14-21)17(13-18)15-23(11-10-22-9-4-12-24)19-5-2-1-3-6-19/h1-3,5-8,13,22,24H,4,9-12,15H2
InChIKeyNJMZQWOLHDJTPP-UHFFFAOYSA-N
XLogP3.19
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.86
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile
CID 169053048
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
CID 107902866
3-[N-[(2-chlorophenyl)methyl]anilino]propan-1-ol;hydrochloride
CID 21414515
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
CID 135144505
N-[5-chloro-2-cyano-4-[2-(3-hydroxypropylamino)ethyl]phenyl]benzamide
CID 169053126
5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
3-[2-(2,4-dichlorophenyl)ethylamino]propan-1-ol
CID 60672346
4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 86818907
6-[2-(N-methylanilino)ethylamino]hexan-1-ol
CID 70258646

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile?
The IUPAC name of 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile (CID 170226845) is 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile?
The canonical SMILES for 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile is N#Cc1ccc(Cl)cc1CN(CCNCCCO)c1ccccc1.
What is the InChIKey of 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile?
The InChIKey is NJMZQWOLHDJTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O/c20-18-8-7-16(14-21)17(13-18)15-23(11-10-22-9-4-12-24)19-5-2-1-3-6-19/h1-3,5-8,13,22,24H,4,9-12,15H2.
What are the key properties of 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile?
4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile has a molecular weight of 343.86 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile is sourced from PubChem (CID 170226845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).