5-[1-(3-bromophenyl)propylamino]-2-methylphenol

C16H18BrNO — CID 107699992

IUPAC5-[1-(3-bromophenyl)propylamino]-2-methylphenol
SMILESCCC(Nc1ccc(C)c(O)c1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO/c1-3-15(12-5-4-6-13(17)9-12)18-14-8-7-11(2)16(19)10-14/h4-10,15,18-19H,3H2,1-2H3
InChIKeyBEAYTRSRVOARBH-UHFFFAOYSA-N
MW320.23 g/mol
LogP5.03
Rot. Bonds4

About 5-[1-(3-bromophenyl)propylamino]-2-methylphenol

5-[1-(3-bromophenyl)propylamino]-2-methylphenol (PubChem CID 107699992) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-[1-(3-bromophenyl)propylamino]-2-methylphenol.

Molecular Properties

Compound Name5-[1-(3-bromophenyl)propylamino]-2-methylphenol
PubChem CID107699992
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name5-[1-(3-bromophenyl)propylamino]-2-methylphenol
SMILESCCC(Nc1ccc(C)c(O)c1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO/c1-3-15(12-5-4-6-13(17)9-12)18-14-8-7-11(2)16(19)10-14/h4-10,15,18-19H,3H2,1-2H3
InChIKeyBEAYTRSRVOARBH-UHFFFAOYSA-N
XLogP5.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.23
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[1-(3-bromophenyl)propyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115377343
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
N-[1-(3-bromophenyl)propyl]-4-methoxyaniline
CID 43766009
N-[1-(3-bromophenyl)propyl]-3-ethoxyaniline
CID 63453492
N-[1-(3-bromophenyl)propyl]-3-chloro-4-methoxyaniline
CID 43758118
N-[1-(3-bromophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43766247
1-(3-bromophenyl)-N-(3-chloro-4-methylphenyl)ethane-1,2-diamine
CID 104721910
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
2-(3-bromophenyl)-2-(3-methylanilino)ethanol
CID 61048787

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromophenyl)propylamino]-2-methylphenol?
The IUPAC name of 5-[1-(3-bromophenyl)propylamino]-2-methylphenol (CID 107699992) is 5-[1-(3-bromophenyl)propylamino]-2-methylphenol.
What is the SMILES notation for 5-[1-(3-bromophenyl)propylamino]-2-methylphenol?
The canonical SMILES for 5-[1-(3-bromophenyl)propylamino]-2-methylphenol is CCC(Nc1ccc(C)c(O)c1)c1cccc(Br)c1.
What is the InChIKey of 5-[1-(3-bromophenyl)propylamino]-2-methylphenol?
The InChIKey is BEAYTRSRVOARBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-3-15(12-5-4-6-13(17)9-12)18-14-8-7-11(2)16(19)10-14/h4-10,15,18-19H,3H2,1-2H3.
What are the key properties of 5-[1-(3-bromophenyl)propylamino]-2-methylphenol?
5-[1-(3-bromophenyl)propylamino]-2-methylphenol has a molecular weight of 320.23 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromophenyl)propylamino]-2-methylphenol is sourced from PubChem (CID 107699992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).