3-(pent-4-ynylamino)butanenitrile

C9H14N2 — CID 103711258

IUPAC3-(pent-4-ynylamino)butanenitrile
SMILESC#CCCCNC(C)CC#N
InChIInChI=1S/C9H14N2/c1-3-4-5-8-11-9(2)6-7-10/h1,9,11H,4-6,8H2,2H3
InChIKeyPDQONTPVQSDOOG-UHFFFAOYSA-N
MW150.23 g/mol
LogP1.29
Rot. Bonds5

About 3-(pent-4-ynylamino)butanenitrile

3-(pent-4-ynylamino)butanenitrile (PubChem CID 103711258) has the molecular formula C9H14N2 and a molecular weight of 150.23 g/mol. Its IUPAC name is 3-(pent-4-ynylamino)butanenitrile.

Molecular Properties

Compound Name3-(pent-4-ynylamino)butanenitrile
PubChem CID103711258
Molecular FormulaC9H14N2
Molecular Weight150.23 g/mol
Exact Mass150.12
IUPAC Name3-(pent-4-ynylamino)butanenitrile
SMILESC#CCCCNC(C)CC#N
InChIInChI=1S/C9H14N2/c1-3-4-5-8-11-9(2)6-7-10/h1,9,11H,4-6,8H2,2H3
InChIKeyPDQONTPVQSDOOG-UHFFFAOYSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(pent-4-ynylamino)butanenitrile 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

3-(butylamino)butanenitrile
CID 60915360
N-pent-4-ynylpentan-2-amine
CID 115724855
3-(pent-4-ynylamino)butan-1-ol
CID 115977666
N-pent-4-ynylheptan-2-amine
CID 115724834
N-(1-cyclopropylpropan-2-yl)pent-4-yn-1-amine
CID 115724863
4-(but-3-yn-2-ylamino)butanenitrile
CID 114416582
N-butylpent-4-yn-2-amine;ethane
CID 144551076
(3R)-3-(ethylamino)butanenitrile
CID 93383163
N-(1-tert-butylsulfanylpropan-2-yl)hex-5-yn-1-amine
CID 115893719
3-(3-phenylpropylamino)butanenitrile
CID 60905257
3-(3-cyanopropylamino)butanamide
CID 104537137
N-(1,1-difluoropropan-2-yl)hex-5-yn-1-amine
CID 106209686

Frequently Asked Questions

What is the IUPAC name of 3-(pent-4-ynylamino)butanenitrile?
The IUPAC name of 3-(pent-4-ynylamino)butanenitrile (CID 103711258) is 3-(pent-4-ynylamino)butanenitrile.
What is the SMILES notation for 3-(pent-4-ynylamino)butanenitrile?
The canonical SMILES for 3-(pent-4-ynylamino)butanenitrile is C#CCCCNC(C)CC#N.
What is the InChIKey of 3-(pent-4-ynylamino)butanenitrile?
The InChIKey is PDQONTPVQSDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-3-4-5-8-11-9(2)6-7-10/h1,9,11H,4-6,8H2,2H3.
What are the key properties of 3-(pent-4-ynylamino)butanenitrile?
3-(pent-4-ynylamino)butanenitrile has a molecular weight of 150.23 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-4-ynylamino)butanenitrile is sourced from PubChem (CID 103711258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).