2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile

C16H15ClN2O2 — CID 107467634

IUPAC2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c1-21-15-4-2-3-12(9-18)16(15)19-10-14(20)11-5-7-13(17)8-6-11/h2-8,14,19-20H,10H2,1H3
InChIKeyVTRKYEUGVCGBLD-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.37
Rot. Bonds5

About 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile

2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile (PubChem CID 107467634) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile
PubChem CID107467634
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O2/c1-21-15-4-2-3-12(9-18)16(15)19-10-14(20)11-5-7-13(17)8-6-11/h2-8,14,19-20H,10H2,1H3
InChIKeyVTRKYEUGVCGBLD-UHFFFAOYSA-N
XLogP3.37
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
CID 107467521
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386
2-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-3-methoxybenzonitrile
CID 107466723

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile (CID 107467634) is 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile?
The InChIKey is VTRKYEUGVCGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-21-15-4-2-3-12(9-18)16(15)19-10-14(20)11-5-7-13(17)8-6-11/h2-8,14,19-20H,10H2,1H3.
What are the key properties of 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile?
2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile has a molecular weight of 302.76 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107467634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).