3-[propyl(prop-2-ynyl)amino]propanenitrile

C9H14N2 — CID 135209748

IUPAC3-[propyl(prop-2-ynyl)amino]propanenitrile
SMILESC#CCN(CCC)CCC#N
InChIInChI=1S/C9H14N2/c1-3-7-11(8-4-2)9-5-6-10/h1H,4-5,7-9H2,2H3
InChIKeyRDXIDWDTQIHTAP-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.25
Rot. Bonds5

About 3-[propyl(prop-2-ynyl)amino]propanenitrile

3-[propyl(prop-2-ynyl)amino]propanenitrile (PubChem CID 135209748) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-[propyl(prop-2-ynyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[propyl(prop-2-ynyl)amino]propanenitrile
PubChem CID135209748
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name3-[propyl(prop-2-ynyl)amino]propanenitrile
SMILESC#CCN(CCC)CCC#N
InChIInChI=1S/C9H14N2/c1-3-7-11(8-4-2)9-5-6-10/h1H,4-5,7-9H2,2H3
InChIKeyRDXIDWDTQIHTAP-UHFFFAOYSA-N
XLogP1.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoroethyl)-N-prop-2-ynylpropan-1-amine
CID 126994542
2-[2-cyanoethyl(propyl)amino]acetic acid
CID 62962287
3-[2-cyanoethyl(hexyl)amino]propanenitrile
CID 16733110
butanenitrile;ethane
CID 91457061
3-[3-aminopropyl(but-3-ynyl)amino]propanenitrile
CID 158853828
2-[3-cyanopropyl(prop-2-ynyl)amino]acetic acid
CID 79283378
N,N-bis(2-cyanoethyl)-2-(dipropylamino)acetamide
CID 21354456
N-(oxiran-2-ylmethyl)-N-prop-2-ynylpropan-1-amine
CID 165349516
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271
N-(2-chloroethyl)-N-ethylprop-2-yn-1-amine
CID 55302834
3-[dodecyl(2-methylpropyl)amino]propanenitrile
CID 63517908
3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603

Frequently Asked Questions

What is the IUPAC name of 3-[propyl(prop-2-ynyl)amino]propanenitrile?
The IUPAC name of 3-[propyl(prop-2-ynyl)amino]propanenitrile (CID 135209748) is 3-[propyl(prop-2-ynyl)amino]propanenitrile.
What is the SMILES notation for 3-[propyl(prop-2-ynyl)amino]propanenitrile?
The canonical SMILES for 3-[propyl(prop-2-ynyl)amino]propanenitrile is C#CCN(CCC)CCC#N.
What is the InChIKey of 3-[propyl(prop-2-ynyl)amino]propanenitrile?
The InChIKey is RDXIDWDTQIHTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-3-7-11(8-4-2)9-5-6-10/h1H,4-5,7-9H2,2H3.
What are the key properties of 3-[propyl(prop-2-ynyl)amino]propanenitrile?
3-[propyl(prop-2-ynyl)amino]propanenitrile has a molecular weight of 150.22 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propyl(prop-2-ynyl)amino]propanenitrile is sourced from PubChem (CID 135209748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).