2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile

C17H24N2 — CID 65084249

IUPAC2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile
SMILESCCC1CCCC(Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C17H24N2/c1-2-14-4-3-5-16(9-6-14)19-17-10-7-15(8-11-17)12-13-18/h7-8,10-11,14,16,19H,2-6,9,12H2,1H3
InChIKeyWLQZZWHTTHNMHH-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.52
Rot. Bonds4

About 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile

2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile (PubChem CID 65084249) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile
PubChem CID65084249
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile
SMILESCCC1CCCC(Nc2ccc(CC#N)cc2)CC1
InChIInChI=1S/C17H24N2/c1-2-14-4-3-5-16(9-6-14)19-17-10-7-15(8-11-17)12-13-18/h7-8,10-11,14,16,19H,2-6,9,12H2,1H3
InChIKeyWLQZZWHTTHNMHH-UHFFFAOYSA-N
XLogP4.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-butylphenyl)-4-ethylcycloheptan-1-amine
CID 65082977
4-ethyl-N-phenylcycloheptan-1-amine
CID 65082236
4-ethyl-N-(4-propan-2-ylphenyl)cycloheptan-1-amine
CID 65082802
2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
CID 65084149
2-[4-[(3-methylcyclobutyl)amino]phenyl]acetonitrile
CID 104862583
2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile
CID 104872170
2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]phenyl]acetonitrile
CID 43722185
N-ethyl-4-[(4-ethylcycloheptyl)amino]benzamide
CID 65084455
2-[2-amino-5-[(3-ethylcyclohexyl)amino]phenyl]acetonitrile
CID 102624414
2-[3-(cyclobutylamino)phenyl]acetonitrile
CID 131026744
2-[4-[[(3R)-thiolan-3-yl]amino]phenyl]acetonitrile
CID 93270558
4-ethyl-N-(3,4,5-trifluorophenyl)cycloheptan-1-amine
CID 65083616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile (CID 65084249) is 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile is CCC1CCCC(Nc2ccc(CC#N)cc2)CC1.
What is the InChIKey of 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile?
The InChIKey is WLQZZWHTTHNMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-2-14-4-3-5-16(9-6-14)19-17-10-7-15(8-11-17)12-13-18/h7-8,10-11,14,16,19H,2-6,9,12H2,1H3.
What are the key properties of 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile?
2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile has a molecular weight of 256.39 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylcycloheptyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 65084249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).