3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol

C16H16BrCl2NO — CID 81117504

IUPAC3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol
SMILESCc1ccc(Br)c(C(O)C(CN)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H16BrCl2NO/c1-9-2-4-13(17)11(6-9)16(21)12(8-20)10-3-5-14(18)15(19)7-10/h2-7,12,16,21H,8,20H2,1H3
InChIKeyASNAUESHMVLXIF-UHFFFAOYSA-N
MW389.12 g/mol
LogP4.84
Rot. Bonds4

About 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol

3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol (PubChem CID 81117504) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol
PubChem CID81117504
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol
SMILESCc1ccc(Br)c(C(O)C(CN)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H16BrCl2NO/c1-9-2-4-13(17)11(6-9)16(21)12(8-20)10-3-5-14(18)15(19)7-10/h2-7,12,16,21H,8,20H2,1H3
InChIKeyASNAUESHMVLXIF-UHFFFAOYSA-N
XLogP4.84
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2-bromo-5-methylphenyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 81116828
3-amino-2-(3,4-dichlorophenyl)-1-(2-methylphenyl)propan-1-ol
CID 65190727
3-amino-1-(4-bromo-3-chlorophenyl)-2-(4-methylphenyl)propan-1-ol
CID 81308542
3-amino-1-(2,5-dibromophenyl)-2-(3-methylphenyl)propan-1-ol
CID 114376075
3-amino-1-(2,5-dichlorophenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 65190626
1-bromo-2-[chloro-(3,4-dichlorophenyl)methyl]-4-methylbenzene
CID 81111875
3-amino-2-(3,4-dichlorophenyl)-1-(3,4-dimethylphenyl)propan-1-ol
CID 65190424
3-amino-1-(2,5-dichlorophenyl)-2-(4-methylphenyl)propan-1-ol
CID 65188048
3-amino-1-(3-bromothiophen-2-yl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 65189963
3-amino-1-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)propan-1-ol
CID 107994915
3-amino-1-(2-bromo-6-fluorophenyl)-2-(3,4-dichlorophenyl)propan-1-ol
CID 114561223
3-amino-1-(2-chloro-4-methylphenyl)-2-phenylpropan-1-ol
CID 106864312

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol?
The IUPAC name of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol (CID 81117504) is 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol.
What is the SMILES notation for 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol?
The canonical SMILES for 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol is Cc1ccc(Br)c(C(O)C(CN)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol?
The InChIKey is ASNAUESHMVLXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-9-2-4-13(17)11(6-9)16(21)12(8-20)10-3-5-14(18)15(19)7-10/h2-7,12,16,21H,8,20H2,1H3.
What are the key properties of 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol?
3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol has a molecular weight of 389.12 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-5-methylphenyl)-2-(3,4-dichlorophenyl)propan-1-ol is sourced from PubChem (CID 81117504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).