3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile

C16H19N3 — CID 79235555

IUPAC3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile
SMILESCc1cc(CN(C)C(C)CC#N)c2ccccc2n1
InChIInChI=1S/C16H19N3/c1-12-10-14(11-19(3)13(2)8-9-17)15-6-4-5-7-16(15)18-12/h4-7,10,13H,8,11H2,1-3H3
InChIKeyKNVZQKDUOUIFDT-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.28
Rot. Bonds4

About 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile

3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile (PubChem CID 79235555) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile
PubChem CID79235555
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile
SMILESCc1cc(CN(C)C(C)CC#N)c2ccccc2n1
InChIInChI=1S/C16H19N3/c1-12-10-14(11-19(3)13(2)8-9-17)15-6-4-5-7-16(15)18-12/h4-7,10,13H,8,11H2,1-3H3
InChIKeyKNVZQKDUOUIFDT-UHFFFAOYSA-N
XLogP3.28
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]propanenitrile
CID 79235950
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile
CID 63223887
N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine
CID 79240137
3-[2-methoxyethyl-[(2-methylquinolin-4-yl)methyl]amino]propanenitrile
CID 79046293
N'-ethyl-2-methyl-N'-[(2-methylquinolin-4-yl)methyl]propane-1,3-diamine
CID 79235391
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
2-[carboxymethyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79234105
3-[(5-aminoquinolin-8-yl)methyl-methylamino]butanenitrile
CID 55174134
(2-methylquinolin-4-yl)methanethiol
CID 79885955
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63225258

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile (CID 79235555) is 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile is Cc1cc(CN(C)C(C)CC#N)c2ccccc2n1.
What is the InChIKey of 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile?
The InChIKey is KNVZQKDUOUIFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12-10-14(11-19(3)13(2)8-9-17)15-6-4-5-7-16(15)18-12/h4-7,10,13H,8,11H2,1-3H3.
What are the key properties of 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile?
3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile has a molecular weight of 253.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile is sourced from PubChem (CID 79235555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).