1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol

C12H19BrN2O — CID 60897447

IUPAC1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
SMILESCc1ccc(NCC(O)CN(C)C)c(Br)c1
InChIInChI=1S/C12H19BrN2O/c1-9-4-5-12(11(13)6-9)14-7-10(16)8-15(2)3/h4-6,10,14,16H,7-8H2,1-3H3
InChIKeyKHDVTWKQBVVADN-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.09
Rot. Bonds5

About 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol

1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol (PubChem CID 60897447) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
PubChem CID60897447
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
SMILESCc1ccc(NCC(O)CN(C)C)c(Br)c1
InChIInChI=1S/C12H19BrN2O/c1-9-4-5-12(11(13)6-9)14-7-10(16)8-15(2)3/h4-6,10,14,16H,7-8H2,1-3H3
InChIKeyKHDVTWKQBVVADN-UHFFFAOYSA-N
XLogP2.09
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(2-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
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1-(2-bromo-4-methylanilino)-3-phenylmethoxypropan-2-ol
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1-(4-bromo-3-chloroanilino)-3-(dimethylamino)propan-2-ol
CID 107619934
4-bromo-2-[[3-(dimethylamino)-2-hydroxypropyl]amino]benzonitrile
CID 107797873
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
1-(dimethylamino)-3-(2-methylsulfanylanilino)propan-2-ol
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CID 168640629
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol (CID 60897447) is 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol is Cc1ccc(NCC(O)CN(C)C)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol?
The InChIKey is KHDVTWKQBVVADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-9-4-5-12(11(13)6-9)14-7-10(16)8-15(2)3/h4-6,10,14,16H,7-8H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol?
1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol has a molecular weight of 287.20 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 60897447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).