3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile

C12H23N3 — CID 103070580

IUPAC3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile
SMILESC=C(CNCCC)CN(C)C(C)CC#N
InChIInChI=1S/C12H23N3/c1-5-8-14-9-11(2)10-15(4)12(3)6-7-13/h12,14H,2,5-6,8-10H2,1,3-4H3
InChIKeyHHGNEBVOLUJPKG-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.78
Rot. Bonds8

About 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile

3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile (PubChem CID 103070580) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile
PubChem CID103070580
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile
SMILESC=C(CNCCC)CN(C)C(C)CC#N
InChIInChI=1S/C12H23N3/c1-5-8-14-9-11(2)10-15(4)12(3)6-7-13/h12,14H,2,5-6,8-10H2,1,3-4H3
InChIKeyHHGNEBVOLUJPKG-UHFFFAOYSA-N
XLogP1.78
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.78
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

1-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]propan-2-ol
CID 103070338
3-[ethyl-[2-(propylaminomethyl)prop-2-enyl]amino]-2-methylpropanenitrile
CID 103069947
3-[methyl(2-oxobutyl)amino]butanenitrile
CID 63223260
N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
CID 103070832
2-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]ethanol
CID 103069520
N-methyl-2-methylidene-N-(2-propan-2-yloxyethyl)-N'-propylpropane-1,3-diamine
CID 103071074
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
CID 103070461
2-[2-hydroxyethyl-[2-(propylaminomethyl)prop-2-enyl]amino]ethanol
CID 103069561
1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
N-(2-cyanoethyl)-2-[1-cyanopropan-2-yl(methyl)amino]-N-methylacetamide
CID 55219777
3-[dodecyl(methyl)amino]butanenitrile
CID 63517586
2-[1-cyanopropan-2-yl(methyl)amino]-N-cyclopentylacetamide
CID 63228388

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile (CID 103070580) is 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile is C=C(CNCCC)CN(C)C(C)CC#N.
What is the InChIKey of 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile?
The InChIKey is HHGNEBVOLUJPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-5-8-14-9-11(2)10-15(4)12(3)6-7-13/h12,14H,2,5-6,8-10H2,1,3-4H3.
What are the key properties of 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile?
3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile has a molecular weight of 209.34 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(propylaminomethyl)prop-2-enyl]amino]butanenitrile is sourced from PubChem (CID 103070580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).