[1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol

C14H21BrN2O — CID 117012428

IUPAC[1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
SMILESCc1cc(N2CCC(CO)(N(C)C)C2)ccc1Br
InChIInChI=1S/C14H21BrN2O/c1-11-8-12(4-5-13(11)15)17-7-6-14(9-17,10-18)16(2)3/h4-5,8,18H,6-7,9-10H2,1-3H3
InChIKeyQRRSLWUHIIKJJQ-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.26
Rot. Bonds3

About [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol

[1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol (PubChem CID 117012428) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
PubChem CID117012428
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name[1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
SMILESCc1cc(N2CCC(CO)(N(C)C)C2)ccc1Br
InChIInChI=1S/C14H21BrN2O/c1-11-8-12(4-5-13(11)15)17-7-6-14(9-17,10-18)16(2)3/h4-5,8,18H,6-7,9-10H2,1-3H3
InChIKeyQRRSLWUHIIKJJQ-UHFFFAOYSA-N
XLogP2.26
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-bromo-4-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012414
[1-(3-bromophenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012425
[3-(dimethylamino)-1-(2,6-dimethylphenyl)pyrrolidin-3-yl]methanol
CID 117012396
2-[1-(4-bromo-3-methylphenyl)-3,3-dimethylpiperidin-4-yl]ethanol
CID 117024708
[1-(4-chlorophenyl)-3-(dimethylamino)piperidin-3-yl]methanol
CID 117012686
4-(4-bromo-3-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105872
[1-(2-bromophenyl)-3-(dimethylamino)piperidin-3-yl]methanol
CID 117012693
[1-(3-chloro-2-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012409
[1-(3-bromo-4-methylphenyl)-4-(methylamino)piperidin-4-yl]methanol
CID 117012064
3-(aminomethyl)-1-(4-ethylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 117012470
1-(4-bromo-3-methylphenyl)piperazine;hydrochloride
CID 21071017
4-(4-bromo-3-methylphenyl)-N-ethylpiperazine-1-sulfonamide
CID 110608494

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol?
The IUPAC name of [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol (CID 117012428) is [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol?
The canonical SMILES for [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol is Cc1cc(N2CCC(CO)(N(C)C)C2)ccc1Br.
What is the InChIKey of [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol?
The InChIKey is QRRSLWUHIIKJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-11-8-12(4-5-13(11)15)17-7-6-14(9-17,10-18)16(2)3/h4-5,8,18H,6-7,9-10H2,1-3H3.
What are the key properties of [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol?
[1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol has a molecular weight of 313.24 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-methylphenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 117012428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).