(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol

C16H17Br2NO — CID 78944655

IUPAC(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H17Br2NO/c1-11(20)13-6-7-16(15(18)9-13)19(2)10-12-4-3-5-14(17)8-12/h3-9,11,20H,10H2,1-2H3/t11-/m0/s1
InChIKeyQVCNXBDCPAPQAR-NSHDSACASA-N
MW399.13 g/mol
LogP4.90
Rot. Bonds4

About (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol

(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol (PubChem CID 78944655) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
PubChem CID78944655
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccc(Br)c2)c(Br)c1
InChIInChI=1S/C16H17Br2NO/c1-11(20)13-6-7-16(15(18)9-13)19(2)10-12-4-3-5-14(17)8-12/h3-9,11,20H,10H2,1-2H3/t11-/m0/s1
InChIKeyQVCNXBDCPAPQAR-NSHDSACASA-N
XLogP4.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
CID 62908856
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692
1-[3-bromo-4-[furan-3-ylmethyl(methyl)amino]phenyl]ethanol
CID 62909222
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
1-[2-[(3-bromophenyl)methyl-methylamino]-6-fluorophenyl]ethanol
CID 61416210
(1S)-1-[3-bromo-4-[(2-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78944634
(1R)-1-[3-bromo-4-[methyl(pyridin-2-ylmethyl)amino]phenyl]ethanol
CID 55183198
(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78939961
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol (CID 78944655) is (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol is C[C@H](O)c1ccc(N(C)Cc2cccc(Br)c2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol?
The InChIKey is QVCNXBDCPAPQAR-NSHDSACASA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-11(20)13-6-7-16(15(18)9-13)19(2)10-12-4-3-5-14(17)8-12/h3-9,11,20H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol?
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol has a molecular weight of 399.13 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol is sourced from PubChem (CID 78944655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).