3-amino-4-(3-methoxypropylamino)benzonitrile

C11H15N3O — CID 43518151

IUPAC3-amino-4-(3-methoxypropylamino)benzonitrile
SMILESCOCCCNc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O/c1-15-6-2-5-14-11-4-3-9(8-12)7-10(11)13/h3-4,7,14H,2,5-6,13H2,1H3
InChIKeyDQZCLWMMDBOICJ-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.59
Rot. Bonds5

About 3-amino-4-(3-methoxypropylamino)benzonitrile

3-amino-4-(3-methoxypropylamino)benzonitrile (PubChem CID 43518151) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-amino-4-(3-methoxypropylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(3-methoxypropylamino)benzonitrile
PubChem CID43518151
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-amino-4-(3-methoxypropylamino)benzonitrile
SMILESCOCCCNc1ccc(C#N)cc1N
InChIInChI=1S/C11H15N3O/c1-15-6-2-5-14-11-4-3-9(8-12)7-10(11)13/h3-4,7,14H,2,5-6,13H2,1H3
InChIKeyDQZCLWMMDBOICJ-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
ethyl 4-(2-amino-4-cyanoanilino)butanoate
CID 64577491
4-ethynyl-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 167010027
5-(2-amino-4-cyanoanilino)pentanamide
CID 106234043
4-amino-3-(3-propoxypropylamino)benzonitrile
CID 113444258
3-amino-4-(2-phenylethylamino)benzonitrile
CID 43518024
3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
CID 115127525
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
3-amino-4-[2-(3,5-difluorophenyl)ethylamino]benzonitrile
CID 62605345
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methoxypropylamino)benzonitrile?
The IUPAC name of 3-amino-4-(3-methoxypropylamino)benzonitrile (CID 43518151) is 3-amino-4-(3-methoxypropylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(3-methoxypropylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(3-methoxypropylamino)benzonitrile is COCCCNc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(3-methoxypropylamino)benzonitrile?
The InChIKey is DQZCLWMMDBOICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-15-6-2-5-14-11-4-3-9(8-12)7-10(11)13/h3-4,7,14H,2,5-6,13H2,1H3.
What are the key properties of 3-amino-4-(3-methoxypropylamino)benzonitrile?
3-amino-4-(3-methoxypropylamino)benzonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methoxypropylamino)benzonitrile is sourced from PubChem (CID 43518151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).