4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol

C16H17BrClNO — CID 107737718

IUPAC4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol
SMILESCC(Cc1cccc(Cl)c1)NCc1cc(Br)ccc1O
InChIInChI=1S/C16H17BrClNO/c1-11(7-12-3-2-4-15(18)8-12)19-10-13-9-14(17)5-6-16(13)20/h2-6,8-9,11,19-20H,7,10H2,1H3
InChIKeyMQTQNAXMNZXBGJ-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.53
Rot. Bonds5

About 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol

4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol (PubChem CID 107737718) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol
PubChem CID107737718
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol
SMILESCC(Cc1cccc(Cl)c1)NCc1cc(Br)ccc1O
InChIInChI=1S/C16H17BrClNO/c1-11(7-12-3-2-4-15(18)8-12)19-10-13-9-14(17)5-6-16(13)20/h2-6,8-9,11,19-20H,7,10H2,1H3
InChIKeyMQTQNAXMNZXBGJ-UHFFFAOYSA-N
XLogP4.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.53
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-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol
CID 103948140
4-bromo-2-[[1-(2-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 107737675
4-bromo-2-[(pentan-2-ylamino)methyl]phenol
CID 103636959
N-[(3-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-2-amine
CID 113297998
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
4-bromo-2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103578117
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63050519
1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725
1-(4-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]propan-2-amine
CID 60789791
N-[1-(3-chlorophenyl)propan-2-yl]-4-methylpentan-2-amine
CID 43694863
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol (CID 107737718) is 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol is CC(Cc1cccc(Cl)c1)NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol?
The InChIKey is MQTQNAXMNZXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(7-12-3-2-4-15(18)8-12)19-10-13-9-14(17)5-6-16(13)20/h2-6,8-9,11,19-20H,7,10H2,1H3.
What are the key properties of 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol?
4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol has a molecular weight of 354.68 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol is sourced from PubChem (CID 107737718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).