3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol

C13H20BrNO — CID 107571895

IUPAC3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol
SMILESCc1cc(NCC(C)(C)CO)cc(C)c1Br
InChIInChI=1S/C13H20BrNO/c1-9-5-11(6-10(2)12(9)14)15-7-13(3,4)8-16/h5-6,15-16H,7-8H2,1-4H3
InChIKeyICJFZFOHKCQZPL-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.50
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol

3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol (PubChem CID 107571895) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol
PubChem CID107571895
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol
SMILESCc1cc(NCC(C)(C)CO)cc(C)c1Br
InChIInChI=1S/C13H20BrNO/c1-9-5-11(6-10(2)12(9)14)15-7-13(3,4)8-16/h5-6,15-16H,7-8H2,1-4H3
InChIKeyICJFZFOHKCQZPL-UHFFFAOYSA-N
XLogP3.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414174
2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
CID 115358128
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
3-(3-amino-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 115358124
3-[(6-bromonaphthalen-2-yl)amino]-2,2-dimethylpropan-1-ol
CID 81411268
3-(3-methoxy-4-methylanilino)-2,2-dimethylpropan-1-ol
CID 58748362
N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
CID 107572142
2-(4-bromo-3,5-dimethylanilino)acetic acid
CID 107573485
N-(4-bromo-3,5-dimethylphenyl)-3,3-dimethylbutanamide
CID 107574880
2,2-dimethyl-3-[(6-methylnaphthalen-2-yl)amino]propan-1-ol
CID 115135171
4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140683
4-bromo-N-but-2-ynyl-3,5-dimethylaniline
CID 107573539

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol (CID 107571895) is 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol is Cc1cc(NCC(C)(C)CO)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol?
The InChIKey is ICJFZFOHKCQZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-9-5-11(6-10(2)12(9)14)15-7-13(3,4)8-16/h5-6,15-16H,7-8H2,1-4H3.
What are the key properties of 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol?
3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol has a molecular weight of 286.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 107571895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).