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

C16H21BrN2 — CID 63464918

IUPAC1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-2-4-13-7-9-16(12-18,10-8-13)19-15-6-3-5-14(17)11-15/h3,5-6,11,13,19H,2,4,7-10H2,1H3
InChIKeyDYVMXVZMYUZRNO-UHFFFAOYSA-N
MW321.26 g/mol
LogP5.11
Rot. Bonds4

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

1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile (PubChem CID 63464918) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
PubChem CID63464918
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2/c1-2-4-13-7-9-16(12-18,10-8-13)19-15-6-3-5-14(17)11-15/h3,5-6,11,13,19H,2,4,7-10H2,1H3
InChIKeyDYVMXVZMYUZRNO-UHFFFAOYSA-N
XLogP5.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
CID 65088959
1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64755334
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
CID 65075835
1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile
CID 54886374
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64753909
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
CID 54887114
[1-(3-chloroanilino)-4-propylcyclohexyl]methanol
CID 63428476

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile (CID 63464918) is 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)(Nc2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile?
The InChIKey is DYVMXVZMYUZRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-2-4-13-7-9-16(12-18,10-8-13)19-15-6-3-5-14(17)11-15/h3,5-6,11,13,19H,2,4,7-10H2,1H3.
What are the key properties of 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile?
1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile has a molecular weight of 321.26 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 63464918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).