1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile

C15H19BrN2 — CID 54886374

IUPAC1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H19BrN2/c1-2-12-7-9-15(11-17,10-8-12)18-14-5-3-13(16)4-6-14/h3-6,12,18H,2,7-10H2,1H3
InChIKeyIWOYZUAZQNHVQN-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.72
Rot. Bonds3

About 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile

1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile (PubChem CID 54886374) has the molecular formula C15H19BrN2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile
PubChem CID54886374
Molecular FormulaC15H19BrN2
Molecular Weight307.23 g/mol
Exact Mass306.07
IUPAC Name1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H19BrN2/c1-2-12-7-9-15(11-17,10-8-12)18-14-5-3-13(16)4-6-14/h3-6,12,18H,2,7-10H2,1H3
InChIKeyIWOYZUAZQNHVQN-UHFFFAOYSA-N
XLogP4.72
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile (CID 54886374) is 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)(Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is IWOYZUAZQNHVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-2-12-7-9-15(11-17,10-8-12)18-14-5-3-13(16)4-6-14/h3-6,12,18H,2,7-10H2,1H3.
What are the key properties of 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile?
1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 307.23 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 54886374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).