3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile

C17H18N2 — CID 54912076

IUPAC3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
SMILESCCNC(C)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2/c1-3-19-13(2)15-7-9-16(10-8-15)17-6-4-5-14(11-17)12-18/h4-11,13,19H,3H2,1-2H3
InChIKeyLQFHQXDQOJACHV-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.90
Rot. Bonds4

About 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile

3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile (PubChem CID 54912076) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
PubChem CID54912076
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
SMILESCCNC(C)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2/c1-3-19-13(2)15-7-9-16(10-8-15)17-6-4-5-14(11-17)12-18/h4-11,13,19H,3H2,1-2H3
InChIKeyLQFHQXDQOJACHV-UHFFFAOYSA-N
XLogP3.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[1-(ethylamino)propyl]phenyl]benzonitrile
CID 61026220
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[4-[(propan-2-ylamino)methyl]phenyl]benzonitrile
CID 54912123
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
1-[4-(4-butan-2-ylphenyl)phenyl]-N-ethylethanamine
CID 63424435
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
CID 115481101
3-[3-[1-(methylamino)propyl]phenyl]benzonitrile
CID 54911796
3-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]-5-fluorobenzonitrile
CID 82772148
5-[3-chloro-4-[1-(ethylamino)ethyl]phenyl]pyridine-3-carbonitrile
CID 82782238
3-[4-(ethoxymethyl)phenyl]benzonitrile
CID 139818129
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile (CID 54912076) is 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile is CCNC(C)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile?
The InChIKey is LQFHQXDQOJACHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-3-19-13(2)15-7-9-16(10-8-15)17-6-4-5-14(11-17)12-18/h4-11,13,19H,3H2,1-2H3.
What are the key properties of 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile?
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile has a molecular weight of 250.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile is sourced from PubChem (CID 54912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).