2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile

C18H29N3 — CID 84757721

IUPAC2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile
SMILESCCCCN(C)C(C#N)c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C18H29N3/c1-5-8-13-20(4)18(14-19)17-11-9-16(10-12-17)15-21(6-2)7-3/h9-12,18H,5-8,13,15H2,1-4H3
InChIKeyPWOUDMXTHUHFHZ-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.82
Rot. Bonds9

About 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile

2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile (PubChem CID 84757721) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile
PubChem CID84757721
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile
SMILESCCCCN(C)C(C#N)c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C18H29N3/c1-5-8-13-20(4)18(14-19)17-11-9-16(10-12-17)15-21(6-2)7-3/h9-12,18H,5-8,13,15H2,1-4H3
InChIKeyPWOUDMXTHUHFHZ-UHFFFAOYSA-N
XLogP3.82
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butyl(methyl)amino]-2-(3,4-dichlorophenyl)acetonitrile
CID 84757704
2-[4-(diethylaminomethyl)phenyl]-2-(propylamino)acetonitrile
CID 84816523
2-[butyl(ethyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 84756999
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
2-[butyl(methyl)amino]-2-(2,4-dichlorophenyl)acetonitrile
CID 84757701
4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 110909459
N'-ethyl-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 782609
N-ethyl-N-[[4-[2-(propan-2-ylamino)ethyl]phenyl]methyl]butan-1-amine
CID 105346595
N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine
CID 46890174
N,N-dibutyl-6-[4-(diethylaminomethyl)phenoxy]hexan-1-amine
CID 46890024
3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile
CID 21044621
2-(3-bromophenyl)-2-[methyl(propyl)amino]acetonitrile
CID 82092147

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile?
The IUPAC name of 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile (CID 84757721) is 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile is CCCCN(C)C(C#N)c1ccc(CN(CC)CC)cc1.
What is the InChIKey of 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile?
The InChIKey is PWOUDMXTHUHFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-5-8-13-20(4)18(14-19)17-11-9-16(10-12-17)15-21(6-2)7-3/h9-12,18H,5-8,13,15H2,1-4H3.
What are the key properties of 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile?
2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile has a molecular weight of 287.45 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-2-[4-(diethylaminomethyl)phenyl]acetonitrile is sourced from PubChem (CID 84757721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).