4-(but-3-yn-2-ylamino)butanenitrile

C8H12N2 — CID 114416582

IUPAC4-(but-3-yn-2-ylamino)butanenitrile
SMILESC#CC(C)NCCCC#N
InChIInChI=1S/C8H12N2/c1-3-8(2)10-7-5-4-6-9/h1,8,10H,4-5,7H2,2H3
InChIKeyBVXALUKZHKUBQN-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.90
Rot. Bonds4

About 4-(but-3-yn-2-ylamino)butanenitrile

4-(but-3-yn-2-ylamino)butanenitrile (PubChem CID 114416582) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 4-(but-3-yn-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(but-3-yn-2-ylamino)butanenitrile
PubChem CID114416582
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name4-(but-3-yn-2-ylamino)butanenitrile
SMILESC#CC(C)NCCCC#N
InChIInChI=1S/C8H12N2/c1-3-8(2)10-7-5-4-6-9/h1,8,10H,4-5,7H2,2H3
InChIKeyBVXALUKZHKUBQN-UHFFFAOYSA-N
XLogP0.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.90
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'}

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Related Compounds

5-(but-3-yn-2-ylamino)-4,4-dimethylpentanenitrile
CID 114415340
3-(pent-4-ynylamino)butanenitrile
CID 103711258
N'-but-3-yn-2-ylethane-1,2-diamine
CID 15065593
2-(2-cyanoethylamino)propanenitrile
CID 154209614
4-[[(1R)-1-cyclopentylethyl]amino]butanenitrile
CID 81388332
4-(3-ethylpentan-2-ylamino)butanenitrile
CID 63836874
4-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butanenitrile
CID 81348362
5-(but-3-yn-2-ylamino)-N'-hydroxypentanimidamide
CID 104921688
4-(cyanomethylamino)butanenitrile
CID 91395805
3-(3-cyanopropylamino)butanamide
CID 104537137
N-[2-(3-methoxypropoxy)ethyl]but-3-yn-2-amine
CID 103179557
N-(2-prop-2-ynylsulfanylethyl)but-3-yn-2-amine
CID 106428583

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-yn-2-ylamino)butanenitrile?
The IUPAC name of 4-(but-3-yn-2-ylamino)butanenitrile (CID 114416582) is 4-(but-3-yn-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(but-3-yn-2-ylamino)butanenitrile?
The canonical SMILES for 4-(but-3-yn-2-ylamino)butanenitrile is C#CC(C)NCCCC#N.
What is the InChIKey of 4-(but-3-yn-2-ylamino)butanenitrile?
The InChIKey is BVXALUKZHKUBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-3-8(2)10-7-5-4-6-9/h1,8,10H,4-5,7H2,2H3.
What are the key properties of 4-(but-3-yn-2-ylamino)butanenitrile?
4-(but-3-yn-2-ylamino)butanenitrile has a molecular weight of 136.20 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-yn-2-ylamino)butanenitrile is sourced from PubChem (CID 114416582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).