4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile

C19H22ClN3O2 — CID 169053048

IUPAC4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1CN(CCNC(CO)CO)c1ccccc1
InChIInChI=1S/C19H22ClN3O2/c20-17-7-6-15(11-21)16(10-17)12-23(19-4-2-1-3-5-19)9-8-22-18(13-24)14-25/h1-7,10,18,22,24-25H,8-9,12-14H2
InChIKeyIXQFFZISPGZUJE-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.16
Rot. Bonds9

About 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile

4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile (PubChem CID 169053048) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile
PubChem CID169053048
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1CN(CCNC(CO)CO)c1ccccc1
InChIInChI=1S/C19H22ClN3O2/c20-17-7-6-15(11-21)16(10-17)12-23(19-4-2-1-3-5-19)9-8-22-18(13-24)14-25/h1-7,10,18,22,24-25H,8-9,12-14H2
InChIKeyIXQFFZISPGZUJE-UHFFFAOYSA-N
XLogP2.16
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[[N-[2-(3-hydroxypropylamino)ethyl]anilino]methyl]benzonitrile
CID 170226845
4-chloro-2-(hydroxymethyl)benzonitrile
CID 118269434
2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
CID 135144505
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
CID 107902866
methyl (2S)-2-amino-3-(5-chloro-2-cyanophenyl)propanoate
CID 171238457
5-chloro-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 63510883
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
CID 62493361
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
4-[[N-(2-hydroxyethyl)anilino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 86818907
N'-[(2-chlorophenyl)methyl]-N'-phenylethane-1,2-diamine
CID 28771174
5-chloro-2-(N-ethylanilino)benzonitrile
CID 63509917

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile?
The IUPAC name of 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile (CID 169053048) is 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile?
The canonical SMILES for 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile is N#Cc1ccc(Cl)cc1CN(CCNC(CO)CO)c1ccccc1.
What is the InChIKey of 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile?
The InChIKey is IXQFFZISPGZUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-17-7-6-15(11-21)16(10-17)12-23(19-4-2-1-3-5-19)9-8-22-18(13-24)14-25/h1-7,10,18,22,24-25H,8-9,12-14H2.
What are the key properties of 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile?
4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile has a molecular weight of 359.86 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]anilino]methyl]benzonitrile is sourced from PubChem (CID 169053048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).