3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile

C13H25N3 — CID 103069947

IUPAC3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile
SMILESC=C(CNCCC)CN(CC)CC(C)C#N
InChIInChI=1S/C13H25N3/c1-5-7-15-9-13(4)11-16(6-2)10-12(3)8-14/h12,15H,4-7,9-11H2,1-3H3
InChIKeyUXNJJQRWCPWSQS-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.02
Rot. Bonds9

About 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile

3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile (PubChem CID 103069947) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile
PubChem CID103069947
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile
SMILESC=C(CNCCC)CN(CC)CC(C)C#N
InChIInChI=1S/C13H25N3/c1-5-7-15-9-13(4)11-16(6-2)10-12(3)8-14/h12,15H,4-7,9-11H2,1-3H3
InChIKeyUXNJJQRWCPWSQS-UHFFFAOYSA-N
XLogP2.02
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile
CID 103070580
1-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]propan-2-ol
CID 103070338
2-[2-hydroxyethyl-[2-(propylaminomethyl)prop-2-enyl]amino]ethanol
CID 103069561
2-[2-cyanopropyl(ethyl)amino]-N,N-diethylacetamide
CID 60585362
2-[2-cyanopropyl(ethyl)amino]-N,N-dimethylacetamide
CID 61450794
2-[2-cyanopropyl(ethyl)amino]-N-pentan-3-ylacetamide
CID 54979648
3-[ethyl(2-methoxyethyl)amino]-2-methylpropanenitrile
CID 61448617
3-[ethyl(3-fluoropropyl)amino]-2-methylpropanenitrile
CID 81105423
2-methyl-3-[methyl(2-methylidenebutyl)amino]propanenitrile
CID 66043790
3-[3-(dimethylamino)propyl-ethylamino]-2-methylpropanenitrile
CID 115630903
N-ethyl-2-methyl-N,N'-dipropylpropane-1,3-diamine
CID 62420843
methyl 2-[2-cyanopropyl(propyl)amino]acetate
CID 62013506

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile (CID 103069947) is 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile is C=C(CNCCC)CN(CC)CC(C)C#N.
What is the InChIKey of 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile?
The InChIKey is UXNJJQRWCPWSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-5-7-15-9-13(4)11-16(6-2)10-12(3)8-14/h12,15H,4-7,9-11H2,1-3H3.
What are the key properties of 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile?
3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 103069947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).