1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile

C18H25BrN2 — CID 65089898

IUPAC1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
SMILESCC(C)(C)C1CCCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN2/c1-17(2,3)14-6-5-10-18(13-20,11-9-14)21-16-8-4-7-15(19)12-16/h4,7-8,12,14,21H,5-6,9-11H2,1-3H3
InChIKeyCPUYTNIGYAAWSI-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.75
Rot. Bonds2

About 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile

1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile (PubChem CID 65089898) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
PubChem CID65089898
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
SMILESCC(C)(C)C1CCCC(C#N)(Nc2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN2/c1-17(2,3)14-6-5-10-18(13-20,11-9-14)21-16-8-4-7-15(19)12-16/h4,7-8,12,14,21H,5-6,9-11H2,1-3H3
InChIKeyCPUYTNIGYAAWSI-UHFFFAOYSA-N
XLogP5.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64755334
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
CID 63464918
4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
CID 65075835
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
CID 65088959
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64753909
2-(3-bromoanilino)-2-cyclohexylpropanenitrile
CID 54886889
3-bromo-N-(4-tert-butylcyclohexyl)aniline
CID 28546222
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
3-(3-methylanilino)thiane-3-carbonitrile
CID 62872749
1-[(3-bromophenyl)methyl]-4-tert-butylcycloheptan-1-ol
CID 65094519

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile?
The IUPAC name of 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile (CID 65089898) is 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile is CC(C)(C)C1CCCC(C#N)(Nc2cccc(Br)c2)CC1.
What is the InChIKey of 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile?
The InChIKey is CPUYTNIGYAAWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-17(2,3)14-6-5-10-18(13-20,11-9-14)21-16-8-4-7-15(19)12-16/h4,7-8,12,14,21H,5-6,9-11H2,1-3H3.
What are the key properties of 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile?
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile has a molecular weight of 349.32 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65089898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).