[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium

C10H16BrN2O+ — CID 7452472

IUPAC[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
SMILESCc1ccc(NC[C@H](O)C[NH3+])c(Br)c1
InChIInChI=1S/C10H15BrN2O/c1-7-2-3-10(9(11)4-7)13-6-8(14)5-12/h2-4,8,13-14H,5-6,12H2,1H3/p+1/t8-/m1/s1
InChIKeyAOFSWDJNINCPJA-MRVPVSSYSA-O
MW260.15 g/mol
LogP0.77
Rot. Bonds4

About [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium

[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium (PubChem CID 7452472) has the molecular formula C10H16BrN2O+ and a molecular weight of 260.15 g/mol. Its IUPAC name is [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
PubChem CID7452472
Molecular FormulaC10H16BrN2O+
Molecular Weight260.15 g/mol
Exact Mass259.04
IUPAC Name[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
SMILESCc1ccc(NC[C@H](O)C[NH3+])c(Br)c1
InChIInChI=1S/C10H15BrN2O/c1-7-2-3-10(9(11)4-7)13-6-8(14)5-12/h2-4,8,13-14H,5-6,12H2,1H3/p+1/t8-/m1/s1
InChIKeyAOFSWDJNINCPJA-MRVPVSSYSA-O
XLogP0.77
TPSA59.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-methylanilino)butan-2-ol
CID 60886416
1-(2-bromo-4-methylanilino)-3-(dimethylamino)propan-2-ol
CID 60897447
2-[(2S)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]guanidine
CID 6543362
1-(2-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 60898402
2-bromo-4-methyl-N-(2-methylbutyl)aniline
CID 43111742
1-(2-bromo-4-methylanilino)-3-phenylmethoxypropan-2-ol
CID 60898020
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
N-benzyl-2-bromo-4-methylaniline
CID 11242845
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
2-bromo-N-(1,3-dioxolan-2-ylmethyl)-4-methylaniline
CID 131160663
4-[(2-bromo-4-methylanilino)methyl]-2,6-dimethylphenol
CID 28932226
1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
CID 168636569

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium?
The IUPAC name of [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium (CID 7452472) is [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium.
What is the SMILES notation for [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium?
The canonical SMILES for [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium is Cc1ccc(NC[C@H](O)C[NH3+])c(Br)c1.
What is the InChIKey of [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium?
The InChIKey is AOFSWDJNINCPJA-MRVPVSSYSA-O. The full InChI is InChI=1S/C10H15BrN2O/c1-7-2-3-10(9(11)4-7)13-6-8(14)5-12/h2-4,8,13-14H,5-6,12H2,1H3/p+1/t8-/m1/s1.
What are the key properties of [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium?
[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium has a molecular weight of 260.15 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium is sourced from PubChem (CID 7452472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).