3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol

C17H20BrNO — CID 66431961

IUPAC3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol
SMILESCC(O)C(CN)(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(20)17(12-19,15-5-3-2-4-6-15)11-14-7-9-16(18)10-8-14/h2-10,13,20H,11-12,19H2,1H3
InChIKeyWJQQQEPCHLMLOF-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.27
Rot. Bonds5

About 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol

3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol (PubChem CID 66431961) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol
PubChem CID66431961
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol
SMILESCC(O)C(CN)(Cc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H20BrNO/c1-13(20)17(12-19,15-5-3-2-4-6-15)11-14-7-9-16(18)10-8-14/h2-10,13,20H,11-12,19H2,1H3
InChIKeyWJQQQEPCHLMLOF-UHFFFAOYSA-N
XLogP3.27
TPSA46.25 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 ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol
CID 65393001
3-(aminomethyl)-4-(3-methoxyphenyl)-3-phenylbutan-2-ol
CID 66432579
1-(4-bromophenyl)-3-methyl-3-phenylbutan-2-ol
CID 63083837
3-(aminomethyl)-4-(2-chloro-6-fluorophenyl)-3-phenylbutan-2-ol
CID 66431963
1-(4-bromophenyl)-2-phenylpentan-2-ol
CID 60797698
3-(4-bromophenyl)-2,2-dimethylpropan-1-amine
CID 56687188
1-(4-bromophenyl)-3,3-dimethylbutan-2-ol
CID 60798446
3-(aminomethyl)-5-ethyl-3-phenylnonan-2-ol
CID 66432776
2-amino-1-phenylbutane-2,3-diol
CID 175388454
2-amino-1,1-diphenylethanol;2-methylpropane
CID 143904354
2-fluoro-2-phenyl-3-(4-propan-2-ylphenyl)propan-1-amine
CID 115918116
5-amino-4,4-diphenylpentan-2-ol
CID 24973034

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol?
The IUPAC name of 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol (CID 66431961) is 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol?
The canonical SMILES for 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol is CC(O)C(CN)(Cc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol?
The InChIKey is WJQQQEPCHLMLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-13(20)17(12-19,15-5-3-2-4-6-15)11-14-7-9-16(18)10-8-14/h2-10,13,20H,11-12,19H2,1H3.
What are the key properties of 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol?
3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol has a molecular weight of 334.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol is sourced from PubChem (CID 66431961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).