2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile

C13H19N3O2 — CID 104594310

IUPAC2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCCNCC(C)O)c1
InChIInChI=1S/C13H19N3O2/c1-10(17)9-15-5-6-16-13-7-12(18-2)4-3-11(13)8-14/h3-4,7,10,15-17H,5-6,9H2,1-2H3
InChIKeyBABIAKIAAUIHLB-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.95
Rot. Bonds7

About 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile

2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile (PubChem CID 104594310) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
PubChem CID104594310
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCCNCC(C)O)c1
InChIInChI=1S/C13H19N3O2/c1-10(17)9-15-5-6-16-13-7-12(18-2)4-3-11(13)8-14/h3-4,7,10,15-17H,5-6,9H2,1-2H3
InChIKeyBABIAKIAAUIHLB-UHFFFAOYSA-N
XLogP0.95
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile (CID 104594310) is 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCCNCC(C)O)c1.
What is the InChIKey of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile?
The InChIKey is BABIAKIAAUIHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(17)9-15-5-6-16-13-7-12(18-2)4-3-11(13)8-14/h3-4,7,10,15-17H,5-6,9H2,1-2H3.
What are the key properties of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile?
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile has a molecular weight of 249.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 104594310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).