2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol

C17H20BrNO — CID 81354100

IUPAC2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N[C@H](C)c2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C17H20BrNO/c1-11-4-9-16(17(20)10-11)13(3)19-12(2)14-5-7-15(18)8-6-14/h4-10,12-13,19-20H,1-3H3/t12-,13?/m1/s1
InChIKeyCVIRJBGGYZQNCR-PZORYLMUSA-N
MW334.26 g/mol
LogP4.87
Rot. Bonds4

About 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol

2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol (PubChem CID 81354100) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol
PubChem CID81354100
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N[C@H](C)c2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C17H20BrNO/c1-11-4-9-16(17(20)10-11)13(3)19-12(2)14-5-7-15(18)8-6-14/h4-10,12-13,19-20H,1-3H3/t12-,13?/m1/s1
InChIKeyCVIRJBGGYZQNCR-PZORYLMUSA-N
XLogP4.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.87
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

5-fluoro-2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]phenol
CID 81350079
(1S)-1-(4-bromophenyl)-N-[1-(4-bromophenyl)ethyl]ethanamine
CID 81353910
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81377013
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
2-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]-5-methylphenol
CID 43202107
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
1-(4-bromophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]ethanamine
CID 81373795
(1S)-1-(4-bromophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81356704
1-(4-bromophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680812
N-[1-(4-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43712840

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol (CID 81354100) is 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol is Cc1ccc(C(C)N[C@H](C)c2ccc(Br)cc2)c(O)c1.
What is the InChIKey of 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol?
The InChIKey is CVIRJBGGYZQNCR-PZORYLMUSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-11-4-9-16(17(20)10-11)13(3)19-12(2)14-5-7-15(18)8-6-14/h4-10,12-13,19-20H,1-3H3/t12-,13?/m1/s1.
What are the key properties of 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol?
2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol has a molecular weight of 334.26 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol is sourced from PubChem (CID 81354100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).