2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile

C13H19N3O — CID 107931684

IUPAC2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCCNCC(C)O)c(C#N)c1
InChIInChI=1S/C13H19N3O/c1-10-3-4-13(12(7-10)8-14)16-6-5-15-9-11(2)17/h3-4,7,11,15-17H,5-6,9H2,1-2H3
InChIKeyCIZZCASRLUOBFA-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile

2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile (PubChem CID 107931684) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
PubChem CID107931684
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCCNCC(C)O)c(C#N)c1
InChIInChI=1S/C13H19N3O/c1-10-3-4-13(12(7-10)8-14)16-6-5-15-9-11(2)17/h3-4,7,11,15-17H,5-6,9H2,1-2H3
InChIKeyCIZZCASRLUOBFA-UHFFFAOYSA-N
XLogP1.25
TPSA68.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile
CID 107931329
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
CID 114016724
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
CID 107926933
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile (CID 107931684) is 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile is Cc1ccc(NCCNCC(C)O)c(C#N)c1.
What is the InChIKey of 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile?
The InChIKey is CIZZCASRLUOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10-3-4-13(12(7-10)8-14)16-6-5-15-9-11(2)17/h3-4,7,11,15-17H,5-6,9H2,1-2H3.
What are the key properties of 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile?
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107931684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).