2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile

C17H15BrN2 — CID 107276271

IUPAC2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C17H15BrN2/c18-16-10-14(9-8-13(16)11-19)20-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17,20H,3,5,7H2
InChIKeyBUQSOMUWEBYIMX-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.81
Rot. Bonds2

About 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile

2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile (PubChem CID 107276271) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
PubChem CID107276271
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
SMILESN#Cc1ccc(NC2CCCc3ccccc32)cc1Br
InChIInChI=1S/C17H15BrN2/c18-16-10-14(9-8-13(16)11-19)20-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17,20H,3,5,7H2
InChIKeyBUQSOMUWEBYIMX-UHFFFAOYSA-N
XLogP4.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
CID 63476587
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107533583
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzene-1,3-dicarbonitrile
CID 133498362
4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 68927590
6-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyridine-3-carbonitrile
CID 62306461
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146
N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 146303538
4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzamide
CID 43178184
N-(3-fluoro-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79054379
N-(2-bromo-4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43742304
N-(2,4,6-tribromophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63425782
N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43716262

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile (CID 107276271) is 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile is N#Cc1ccc(NC2CCCc3ccccc32)cc1Br.
What is the InChIKey of 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
The InChIKey is BUQSOMUWEBYIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c18-16-10-14(9-8-13(16)11-19)20-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17,20H,3,5,7H2.
What are the key properties of 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile?
2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile has a molecular weight of 327.23 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile is sourced from PubChem (CID 107276271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).