5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile

C17H21BrN2 — CID 114817827

IUPAC5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CCC2(CCCC2)CC1
InChIInChI=1S/C17H21BrN2/c18-14-3-4-16(13(11-14)12-19)20-15-5-9-17(10-6-15)7-1-2-8-17/h3-4,11,15,20H,1-2,5-10H2
InChIKeyPOYPAVCTEXTXIK-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.24
Rot. Bonds2

About 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile

5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile (PubChem CID 114817827) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
PubChem CID114817827
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CCC2(CCCC2)CC1
InChIInChI=1S/C17H21BrN2/c18-14-3-4-16(13(11-14)12-19)20-15-5-9-17(10-6-15)7-1-2-8-17/h3-4,11,15,20H,1-2,5-10H2
InChIKeyPOYPAVCTEXTXIK-UHFFFAOYSA-N
XLogP5.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613
4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817599
2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817606
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877
2-[4-(4-bromo-2-cyanoanilino)piperidin-1-yl]acetamide
CID 75454004
2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
CID 82707820
5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 82708321
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
CID 82692709

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile (CID 114817827) is 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile is N#Cc1cc(Br)ccc1NC1CCC2(CCCC2)CC1.
What is the InChIKey of 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
The InChIKey is POYPAVCTEXTXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c18-14-3-4-16(13(11-14)12-19)20-15-5-9-17(10-6-15)7-1-2-8-17/h3-4,11,15,20H,1-2,5-10H2.
What are the key properties of 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile?
5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile has a molecular weight of 333.27 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile is sourced from PubChem (CID 114817827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).