[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol

C13H19BrN2O — CID 102777799

IUPAC[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(Cc2ccc(Br)c(N)c2)C1CO
InChIInChI=1S/C13H19BrN2O/c1-9-4-5-16(13(9)8-17)7-10-2-3-11(14)12(15)6-10/h2-3,6,9,13,17H,4-5,7-8,15H2,1H3
InChIKeyIEWZQVGEVADILD-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.23
Rot. Bonds3

About [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol

[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102777799) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
PubChem CID102777799
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCC1CCN(Cc2ccc(Br)c(N)c2)C1CO
InChIInChI=1S/C13H19BrN2O/c1-9-4-5-16(13(9)8-17)7-10-2-3-11(14)12(15)6-10/h2-3,6,9,13,17H,4-5,7-8,15H2,1H3
InChIKeyIEWZQVGEVADILD-UHFFFAOYSA-N
XLogP2.23
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-amino-4-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777626
[1-[(3-amino-5-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 103350027
[1-[(3,4-dichlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788541
[3-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 102788811
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
[1-[(3-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788253
[1-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788535
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
3-bromo-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoic acid
CID 102782191
[1-[(5-amino-2-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102777868
1-[(3-amino-4-bromophenyl)methyl]-6-methylpiperidine-3-carboxamide
CID 115557109
[3-methyl-1-[[3-(methylamino)-4-nitrophenyl]methyl]pyrrolidin-2-yl]methanol
CID 102789314

Frequently Asked Questions

What is the IUPAC name of [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol (CID 102777799) is [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol is CC1CCN(Cc2ccc(Br)c(N)c2)C1CO.
What is the InChIKey of [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is IEWZQVGEVADILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9-4-5-16(13(9)8-17)7-10-2-3-11(14)12(15)6-10/h2-3,6,9,13,17H,4-5,7-8,15H2,1H3.
What are the key properties of [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol?
[1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 299.21 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-amino-4-bromophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102777799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).