4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile

C18H27N3 — CID 62105765

IUPAC4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCCCN1CCC(C(C)Nc2cc(C#N)ccc2C)CC1
InChIInChI=1S/C18H27N3/c1-4-9-21-10-7-17(8-11-21)15(3)20-18-12-16(13-19)6-5-14(18)2/h5-6,12,15,17,20H,4,7-11H2,1-3H3
InChIKeyYSWZHKYDQYMTPX-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.79
Rot. Bonds5

About 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile

4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile (PubChem CID 62105765) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
PubChem CID62105765
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCCCN1CCC(C(C)Nc2cc(C#N)ccc2C)CC1
InChIInChI=1S/C18H27N3/c1-4-9-21-10-7-17(8-11-21)15(3)20-18-12-16(13-19)6-5-14(18)2/h5-6,12,15,17,20H,4,7-11H2,1-3H3
InChIKeyYSWZHKYDQYMTPX-UHFFFAOYSA-N
XLogP3.79
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 43729427
5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 82693504
4-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]pyridin-3-amine
CID 63329411
4-chloro-2-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 43308115
4-methoxy-2-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 62865937
N-[1-(1-ethylpiperidin-4-yl)ethyl]-5-fluoro-2-methylaniline
CID 43307958
2-bromo-5-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 82761319
2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 43308808
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
3-(2,6-dimethylheptan-4-ylamino)-4-methylbenzonitrile
CID 63477609
2-methoxy-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 43307485
4-methyl-3-[(1-methylpiperidin-4-yl)amino]benzonitrile
CID 62105197

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The IUPAC name of 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile (CID 62105765) is 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile is CCCN1CCC(C(C)Nc2cc(C#N)ccc2C)CC1.
What is the InChIKey of 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The InChIKey is YSWZHKYDQYMTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-4-9-21-10-7-17(8-11-21)15(3)20-18-12-16(13-19)6-5-14(18)2/h5-6,12,15,17,20H,4,7-11H2,1-3H3.
What are the key properties of 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile has a molecular weight of 285.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 62105765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).