4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile

C15H20N2O — CID 117038455

IUPAC4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
SMILESCCCc1ccc(CN(C)CC(=O)CC#N)cc1
InChIInChI=1S/C15H20N2O/c1-3-4-13-5-7-14(8-6-13)11-17(2)12-15(18)9-10-16/h5-8H,3-4,9,11-12H2,1-2H3
InChIKeyILWJRQFMJDGAJB-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.55
Rot. Bonds7

About 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile

4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile (PubChem CID 117038455) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
PubChem CID117038455
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile
SMILESCCCc1ccc(CN(C)CC(=O)CC#N)cc1
InChIInChI=1S/C15H20N2O/c1-3-4-13-5-7-14(8-6-13)11-17(2)12-15(18)9-10-16/h5-8H,3-4,9,11-12H2,1-2H3
InChIKeyILWJRQFMJDGAJB-UHFFFAOYSA-N
XLogP2.55
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl-[2-(4-propylphenyl)ethyl]amino]-3-oxobutanenitrile
CID 117038559
4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038442
4-[methyl(pyridin-3-ylmethyl)amino]-3-oxobutanenitrile
CID 117038514
2-cyano-N-methyl-N-(4-propylphenyl)acetamide
CID 115172956
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038516
4-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]-3-oxobutanenitrile
CID 117038503
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
CID 117038458
4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038452
5-[methyl-[(4-propylphenyl)methyl]amino]pentan-2-one
CID 115236578
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
4-(dibenzylamino)-3-oxobutanenitrile;toluene
CID 143073174
methyl-(4-propylphenyl)carbamic acid
CID 115170704

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile?
The IUPAC name of 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile (CID 117038455) is 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile?
The canonical SMILES for 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile is CCCc1ccc(CN(C)CC(=O)CC#N)cc1.
What is the InChIKey of 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile?
The InChIKey is ILWJRQFMJDGAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-4-13-5-7-14(8-6-13)11-17(2)12-15(18)9-10-16/h5-8H,3-4,9,11-12H2,1-2H3.
What are the key properties of 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile?
4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile has a molecular weight of 244.34 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(4-propylphenyl)methyl]amino]-3-oxobutanenitrile is sourced from PubChem (CID 117038455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).