3-(3-aminopropylamino)-4-methoxybenzonitrile

C11H15N3O — CID 106951112

IUPAC3-(3-aminopropylamino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1NCCCN
InChIInChI=1S/C11H15N3O/c1-15-11-4-3-9(8-13)7-10(11)14-6-2-5-12/h3-4,7,14H,2,5-6,12H2,1H3
InChIKeyMZGKSHLAHAHRES-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.33
Rot. Bonds5

About 3-(3-aminopropylamino)-4-methoxybenzonitrile

3-(3-aminopropylamino)-4-methoxybenzonitrile (PubChem CID 106951112) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(3-aminopropylamino)-4-methoxybenzonitrile
PubChem CID106951112
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-(3-aminopropylamino)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1NCCCN
InChIInChI=1S/C11H15N3O/c1-15-11-4-3-9(8-13)7-10(11)14-6-2-5-12/h3-4,7,14H,2,5-6,12H2,1H3
InChIKeyMZGKSHLAHAHRES-UHFFFAOYSA-N
XLogP1.33
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropylamino)-4-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(5-tert-butyl-2-methoxyphenyl)butane-1,4-diamine
CID 115200968
4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
3-methoxy-4-(4-methylsulfanylbutylamino)benzonitrile
CID 103088382
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
N'-(3-bromo-2,4-dimethoxyphenyl)propane-1,3-diamine
CID 103523756
5-(5-chloro-2-methoxyanilino)pentanenitrile
CID 60678778
4-[2-(2-methoxy-5-methylanilino)ethoxy]benzonitrile
CID 51248463
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
5-chloro-N-(3-fluoropropyl)-2-methoxyaniline
CID 81106313
(5-cyano-2-methoxyphenyl)carbamic acid
CID 91205767
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)-4-methoxybenzonitrile?
The IUPAC name of 3-(3-aminopropylamino)-4-methoxybenzonitrile (CID 106951112) is 3-(3-aminopropylamino)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(3-aminopropylamino)-4-methoxybenzonitrile?
The canonical SMILES for 3-(3-aminopropylamino)-4-methoxybenzonitrile is COc1ccc(C#N)cc1NCCCN.
What is the InChIKey of 3-(3-aminopropylamino)-4-methoxybenzonitrile?
The InChIKey is MZGKSHLAHAHRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-15-11-4-3-9(8-13)7-10(11)14-6-2-5-12/h3-4,7,14H,2,5-6,12H2,1H3.
What are the key properties of 3-(3-aminopropylamino)-4-methoxybenzonitrile?
3-(3-aminopropylamino)-4-methoxybenzonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-4-methoxybenzonitrile is sourced from PubChem (CID 106951112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).