(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol

C15H23BrN2O — CID 79319971

IUPAC(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)CC2CCCN2C)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11(19)12-6-7-15(14(16)9-12)18(3)10-13-5-4-8-17(13)2/h6-7,9,11,13,19H,4-5,8,10H2,1-3H3/t11-,13?/m0/s1
InChIKeyMTQUNWDFEZPWPV-AMGKYWFPSA-N
MW327.27 g/mol
LogP3.03
Rot. Bonds4

About (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol

(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol (PubChem CID 79319971) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
PubChem CID79319971
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)CC2CCCN2C)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11(19)12-6-7-15(14(16)9-12)18(3)10-13-5-4-8-17(13)2/h6-7,9,11,13,19H,4-5,8,10H2,1-3H3/t11-,13?/m0/s1
InChIKeyMTQUNWDFEZPWPV-AMGKYWFPSA-N
XLogP3.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
CID 79318960
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
(1R)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]ethanol
CID 78941209
1-[3-bromo-4-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]ethanol
CID 55163814
[4-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]methanol
CID 79319074
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
CID 63711363
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
1-[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 79318550
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
CID 102864100

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol (CID 79319971) is (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol is C[C@H](O)c1ccc(N(C)CC2CCCN2C)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol?
The InChIKey is MTQUNWDFEZPWPV-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11(19)12-6-7-15(14(16)9-12)18(3)10-13-5-4-8-17(13)2/h6-7,9,11,13,19H,4-5,8,10H2,1-3H3/t11-,13?/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol?
(1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol has a molecular weight of 327.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol is sourced from PubChem (CID 79319971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).