1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile

C16H21BrN2 — CID 65088440

IUPAC1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-2-13-5-4-9-16(12-18,10-8-13)19-15-7-3-6-14(17)11-15/h3,6-7,11,13,19H,2,4-5,8-10H2,1H3
InChIKeyGRNNNKSAMQTVAH-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.11
Rot. Bonds3

About 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile

1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile (PubChem CID 65088440) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
PubChem CID65088440
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-2-13-5-4-9-16(12-18,10-8-13)19-15-7-3-6-14(17)11-15/h3,6-7,11,13,19H,2,4-5,8-10H2,1H3
InChIKeyGRNNNKSAMQTVAH-UHFFFAOYSA-N
XLogP5.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.26
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile (CID 65088440) is 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile is CCC1CCCC(C#N)(Nc2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile?
The InChIKey is GRNNNKSAMQTVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-2-13-5-4-9-16(12-18,10-8-13)19-15-7-3-6-14(17)11-15/h3,6-7,11,13,19H,2,4-5,8-10H2,1H3.
What are the key properties of 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile?
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile has a molecular weight of 321.26 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65088440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).