2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol

C16H16BrCl2NO — CID 43692342

IUPAC2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
SMILESCCC(NCc1cc(Cl)cc(Cl)c1O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrCl2NO/c1-2-15(10-3-5-12(17)6-4-10)20-9-11-7-13(18)8-14(19)16(11)21/h3-8,15,20-21H,2,9H2,1H3
InChIKeyBOSXANOCGRWQAU-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.70
Rot. Bonds5

About 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol

2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol (PubChem CID 43692342) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
PubChem CID43692342
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
SMILESCCC(NCc1cc(Cl)cc(Cl)c1O)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrCl2NO/c1-2-15(10-3-5-12(17)6-4-10)20-9-11-7-13(18)8-14(19)16(11)21/h3-8,15,20-21H,2,9H2,1H3
InChIKeyBOSXANOCGRWQAU-UHFFFAOYSA-N
XLogP5.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-4,6-dichlorophenol
CID 81359211
2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065
2,4-dichloro-6-[[[(1R)-3-hydroxy-1-phenylpropyl]amino]methyl]phenol
CID 111449956
2,4-dichloro-6-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 43207158
1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine
CID 79420232
2,4-dichloro-6-[(1-hydroxypentan-3-ylamino)methyl]phenol
CID 111449211
3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
CID 61318879
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752
2,4-dichloro-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367252
1-(4-bromophenyl)-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 60664059
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
CID 55101793
N-[(2,4-dichlorophenyl)methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 43224584

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol (CID 43692342) is 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol is CCC(NCc1cc(Cl)cc(Cl)c1O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol?
The InChIKey is BOSXANOCGRWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-2-15(10-3-5-12(17)6-4-10)20-9-11-7-13(18)8-14(19)16(11)21/h3-8,15,20-21H,2,9H2,1H3.
What are the key properties of 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol?
2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol has a molecular weight of 389.12 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 43692342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).