3-(4-aminobutylamino)benzonitrile

C11H15N3 — CID 94253346

IUPAC3-(4-aminobutylamino)benzonitrile
SMILESN#Cc1cccc(NCCCCN)c1
InChIInChI=1S/C11H15N3/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8,14H,1-2,6-7,12H2
InChIKeyJYDOEZBZXKNSLV-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.71
Rot. Bonds5

About 3-(4-aminobutylamino)benzonitrile

3-(4-aminobutylamino)benzonitrile (PubChem CID 94253346) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(4-aminobutylamino)benzonitrile.

Molecular Properties

Compound Name3-(4-aminobutylamino)benzonitrile
PubChem CID94253346
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name3-(4-aminobutylamino)benzonitrile
SMILESN#Cc1cccc(NCCCCN)c1
InChIInChI=1S/C11H15N3/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8,14H,1-2,6-7,12H2
InChIKeyJYDOEZBZXKNSLV-UHFFFAOYSA-N
XLogP1.71
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(7-methyloctylamino)benzonitrile
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2-[3-(5-aminopentylamino)phenoxy]acetonitrile
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3-(2,2-difluoroethylamino)benzonitrile
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3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
4-(4-aminobutylamino)-2-bromobenzonitrile
CID 107278491
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
N'-phenylheptane-1,7-diamine
CID 61149618
3-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325499
3-(2-morpholin-4-ylethylamino)benzonitrile
CID 28581021
3-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutylamino)benzonitrile?
The IUPAC name of 3-(4-aminobutylamino)benzonitrile (CID 94253346) is 3-(4-aminobutylamino)benzonitrile.
What is the SMILES notation for 3-(4-aminobutylamino)benzonitrile?
The canonical SMILES for 3-(4-aminobutylamino)benzonitrile is N#Cc1cccc(NCCCCN)c1.
What is the InChIKey of 3-(4-aminobutylamino)benzonitrile?
The InChIKey is JYDOEZBZXKNSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8,14H,1-2,6-7,12H2.
What are the key properties of 3-(4-aminobutylamino)benzonitrile?
3-(4-aminobutylamino)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)benzonitrile is sourced from PubChem (CID 94253346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).