4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol

C17H20BrNO — CID 81381060

IUPAC4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol
SMILESCCC(N[C@@H](C)c1cccc(Br)c1)c1ccc(O)cc1
InChIInChI=1S/C17H20BrNO/c1-3-17(13-7-9-16(20)10-8-13)19-12(2)14-5-4-6-15(18)11-14/h4-12,17,19-20H,3H2,1-2H3/t12-,17?/m0/s1
InChIKeyBSMXMCBUUJKPNI-WHUIICBVSA-N
MW334.26 g/mol
LogP4.96
Rot. Bonds5

About 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol

4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol (PubChem CID 81381060) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol.

Molecular Properties

Compound Name4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol
PubChem CID81381060
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol
SMILESCCC(N[C@@H](C)c1cccc(Br)c1)c1ccc(O)cc1
InChIInChI=1S/C17H20BrNO/c1-3-17(13-7-9-16(20)10-8-13)19-12(2)14-5-4-6-15(18)11-14/h4-12,17,19-20H,3H2,1-2H3/t12-,17?/m0/s1
InChIKeyBSMXMCBUUJKPNI-WHUIICBVSA-N
XLogP4.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromophenyl)-N-[1-(3-bromophenyl)ethyl]propan-1-amine
CID 43673216
N-[1-(3-bromophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 43673292
3-[1-[1-(4-bromophenyl)propylamino]ethyl]phenol
CID 43692345
4-[1-[1-(3-fluorophenyl)ethylamino]propyl]phenol
CID 43205938
1-(3-bromophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81363349
N-[1-(3-bromophenyl)ethyl]-1-(3,4-dichlorophenyl)propan-1-amine
CID 43779041
1-(3-bromophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 81351033
3-[1-[1-(3-bromophenyl)ethylamino]ethyl]phenol
CID 43673297
N-[1-(3-bromophenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43673198
(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol
CID 104980716
4-[1-[1-(3,4-difluorophenyl)ethylamino]propyl]phenol
CID 43680964
(2R)-2-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-1-ol
CID 28723457

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol?
The IUPAC name of 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol (CID 81381060) is 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol.
What is the SMILES notation for 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol?
The canonical SMILES for 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol is CCC(N[C@@H](C)c1cccc(Br)c1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol?
The InChIKey is BSMXMCBUUJKPNI-WHUIICBVSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-17(13-7-9-16(20)10-8-13)19-12(2)14-5-4-6-15(18)11-14/h4-12,17,19-20H,3H2,1-2H3/t12-,17?/m0/s1.
What are the key properties of 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol?
4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol has a molecular weight of 334.26 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propyl]phenol is sourced from PubChem (CID 81381060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).