[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol

C14H19BrN2O — CID 82857123

IUPAC[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol
SMILESOCC1(Nc2cccc(Br)c2)CCN2CCCC21
InChIInChI=1S/C14H19BrN2O/c15-11-3-1-4-12(9-11)16-14(10-18)6-8-17-7-2-5-13(14)17/h1,3-4,9,13,16,18H,2,5-8,10H2
InChIKeyIVVLAWUXSJUPDE-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.46
Rot. Bonds3

About [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol

[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol (PubChem CID 82857123) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol.

Molecular Properties

Compound Name[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol
PubChem CID82857123
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol
SMILESOCC1(Nc2cccc(Br)c2)CCN2CCCC21
InChIInChI=1S/C14H19BrN2O/c15-11-3-1-4-12(9-11)16-14(10-18)6-8-17-7-2-5-13(14)17/h1,3-4,9,13,16,18H,2,5-8,10H2
InChIKeyIVVLAWUXSJUPDE-UHFFFAOYSA-N
XLogP2.46
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromoanilino)-2-bicyclo[4.1.0]heptanyl]methanol
CID 112740420
[1-(3-bromoanilino)-2-tert-butylcyclohexyl]methanol
CID 63428046
[3-(3-bromoanilino)-2-methyloxolan-3-yl]methanol
CID 82717334
[1-(3-bromoanilino)-3,5-dimethylcyclohexyl]methanol
CID 64735363
N-[1-(aminomethyl)-2-methylcyclopentyl]-3-bromoaniline
CID 65376853
1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine
CID 114839118
1-(3-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853504
[2,3-dimethyl-1-(3-methylanilino)cyclohexyl]methanol
CID 64754408
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
1-(4-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carbonitrile
CID 82853081
4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol?
The IUPAC name of [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol (CID 82857123) is [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol.
What is the SMILES notation for [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol?
The canonical SMILES for [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol is OCC1(Nc2cccc(Br)c2)CCN2CCCC21.
What is the InChIKey of [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol?
The InChIKey is IVVLAWUXSJUPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c15-11-3-1-4-12(9-11)16-14(10-18)6-8-17-7-2-5-13(14)17/h1,3-4,9,13,16,18H,2,5-8,10H2.
What are the key properties of [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol?
[1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol has a molecular weight of 311.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromoanilino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methanol is sourced from PubChem (CID 82857123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).