[2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol

C14H18BrNO — CID 112740420

IUPAC[2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol
SMILESOCC1(Nc2cccc(Br)c2)CCCC2CC21
InChIInChI=1S/C14H18BrNO/c15-11-4-1-5-12(8-11)16-14(9-17)6-2-3-10-7-13(10)14/h1,4-5,8,10,13,16-17H,2-3,6-7,9H2
InChIKeyKXSFLNLLMCBQKY-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.41
Rot. Bonds3

About [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol

[2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol (PubChem CID 112740420) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol
PubChem CID112740420
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name[2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol
SMILESOCC1(Nc2cccc(Br)c2)CCCC2CC21
InChIInChI=1S/C14H18BrNO/c15-11-4-1-5-12(8-11)16-14(9-17)6-2-3-10-7-13(10)14/h1,4-5,8,10,13,16-17H,2-3,6-7,9H2
InChIKeyKXSFLNLLMCBQKY-UHFFFAOYSA-N
XLogP3.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3-bromoanilino)-2-tert-butylcyclohexyl]methanol
CID 63428046
[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol
CID 82857123
[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
CID 82717334
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-bromoaniline
CID 65376853
[1-(3-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735363
[2,3-dimethyl-1-(3-methylanilino)cyclohexyl]methanol
CID 64754408
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
[2-tert-butyl-1-(3-chloroanilino)cyclohexyl]methanol
CID 63428477
[6-bromo-2-(3-bromoanilino)-3,4-dihydro-1H-naphthalen-2-yl]methanol
CID 63632410
1-(3-bromoanilino)-2,2-dimethylcyclohexane-1-carboxylic acid
CID 79847327
1-(3-bromoanilino)cyclobutane-1-carboxamide
CID 61006550

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol?
The IUPAC name of [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol (CID 112740420) is [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol.
What is the SMILES notation for [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol?
The canonical SMILES for [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol is OCC1(Nc2cccc(Br)c2)CCCC2CC21.
What is the InChIKey of [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol?
The InChIKey is KXSFLNLLMCBQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c15-11-4-1-5-12(8-11)16-14(9-17)6-2-3-10-7-13(10)14/h1,4-5,8,10,13,16-17H,2-3,6-7,9H2.
What are the key properties of [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol?
[2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol has a molecular weight of 296.21 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol is sourced from PubChem (CID 112740420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).