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

C12H18BrNO — CID 65393001

IUPAC3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(CN)Cc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-9(15)12(2,8-14)7-10-3-5-11(13)6-4-10/h3-6,9,15H,7-8,14H2,1-2H3
InChIKeyNASJCHSMUSLSHL-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.34
Rot. Bonds4

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

3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol (PubChem CID 65393001) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol
PubChem CID65393001
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(CN)Cc1ccc(Br)cc1
InChIInChI=1S/C12H18BrNO/c1-9(15)12(2,8-14)7-10-3-5-11(13)6-4-10/h3-6,9,15H,7-8,14H2,1-2H3
InChIKeyNASJCHSMUSLSHL-UHFFFAOYSA-N
XLogP2.34
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-4-(4-bromophenyl)-3-phenylbutan-2-ol
CID 66431961
3-(4-bromophenyl)-2,2-dimethylpropan-1-amine
CID 56687188
1-(4-bromophenyl)-3,3-dimethylbutan-2-ol
CID 60798446
1-[4-[1-(4-bromophenyl)ethyl]phenyl]-2-methylpropan-2-ol
CID 90913483
2,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83160551
3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol
CID 114934759
3-(aminomethyl)-4-(furan-2-yl)-3-methylbutan-2-ol
CID 65392790
3-(aminomethyl)-4-(5-ethylthiophen-2-yl)-3-methylbutan-2-ol
CID 65394038
3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 102863427
3-(aminomethyl)-3-methyl-5-(2-methylpyrazol-3-yl)pentan-2-ol
CID 103017437
diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
CID 15711983
1-amino-2-(4-bromophenyl)propan-2-ol
CID 19424694

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol?
The IUPAC name of 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol (CID 65393001) is 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol?
The canonical SMILES for 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol is CC(O)C(C)(CN)Cc1ccc(Br)cc1.
What is the InChIKey of 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol?
The InChIKey is NASJCHSMUSLSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(15)12(2,8-14)7-10-3-5-11(13)6-4-10/h3-6,9,15H,7-8,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol?
3-(aminomethyl)-4-(4-bromophenyl)-3-methylbutan-2-ol has a molecular weight of 272.19 g/mol, XLogP of 2.34, 4 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-methylbutan-2-ol is sourced from PubChem (CID 65393001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).