1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile

C15H19BrN2 — CID 64753909

IUPAC1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Nc2cccc(Br)c2)C(C)C1
InChIInChI=1S/C15H19BrN2/c1-11-6-7-15(10-17,12(2)8-11)18-14-5-3-4-13(16)9-14/h3-5,9,11-12,18H,6-8H2,1-2H3
InChIKeyRHRTWMCYCLCAQS-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.58
Rot. Bonds2

About 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile

1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 64753909) has the molecular formula C15H19BrN2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
PubChem CID64753909
Molecular FormulaC15H19BrN2
Molecular Weight307.23 g/mol
Exact Mass306.07
IUPAC Name1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Nc2cccc(Br)c2)C(C)C1
InChIInChI=1S/C15H19BrN2/c1-11-6-7-15(10-17,12(2)8-11)18-14-5-3-4-13(16)9-14/h3-5,9,11-12,18H,6-8H2,1-2H3
InChIKeyRHRTWMCYCLCAQS-UHFFFAOYSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methoxyanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64756359
2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
CID 64756564
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
CID 63464918
[1-(3-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735363
1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64755334
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-bromoaniline
CID 65376853
1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile
CID 81320438
1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
CID 54887114
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
1-[(3-bromophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 64776203

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile (CID 64753909) is 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile is CC1CCC(C#N)(Nc2cccc(Br)c2)C(C)C1.
What is the InChIKey of 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is RHRTWMCYCLCAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-11-6-7-15(10-17,12(2)8-11)18-14-5-3-4-13(16)9-14/h3-5,9,11-12,18H,6-8H2,1-2H3.
What are the key properties of 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile?
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 307.23 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64753909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).