(2S)-1-(3-bromo-5-methylanilino)propan-2-ol

C10H14BrNO — CID 107583258

IUPAC(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
SMILESCc1cc(Br)cc(NC[C@H](C)O)c1
InChIInChI=1S/C10H14BrNO/c1-7-3-9(11)5-10(4-7)12-6-8(2)13/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1
InChIKeyVUEFJKFWYVRIKS-QMMMGPOBSA-N
MW244.13 g/mol
LogP2.55
Rot. Bonds3

About (2S)-1-(3-bromo-5-methylanilino)propan-2-ol

(2S)-1-(3-bromo-5-methylanilino)propan-2-ol (PubChem CID 107583258) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is (2S)-1-(3-bromo-5-methylanilino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
PubChem CID107583258
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
SMILESCc1cc(Br)cc(NC[C@H](C)O)c1
InChIInChI=1S/C10H14BrNO/c1-7-3-9(11)5-10(4-7)12-6-8(2)13/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1
InChIKeyVUEFJKFWYVRIKS-QMMMGPOBSA-N
XLogP2.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylanilino)propan-2-ol
CID 60886004
(2R)-1-(3-fluoro-5-methylanilino)propan-2-ol
CID 106932274
3-bromo-N-(2,2-difluoroethyl)-5-methylaniline
CID 107583058
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
CID 102673341
3-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 130631614
(2R)-1-(4-bromo-2,6-dimethylanilino)propan-2-ol
CID 106931818
1-(3-bromo-5-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 107583341
(2S)-1-(4-bromoanilino)propan-2-ol
CID 39247732
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
3,5-dibromo-N-(2-methylpropyl)aniline
CID 154120132
2-(3-bromo-5-methylanilino)-1-thiophen-2-ylethanol
CID 107583087

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-bromo-5-methylanilino)propan-2-ol?
The IUPAC name of (2S)-1-(3-bromo-5-methylanilino)propan-2-ol (CID 107583258) is (2S)-1-(3-bromo-5-methylanilino)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-bromo-5-methylanilino)propan-2-ol?
The canonical SMILES for (2S)-1-(3-bromo-5-methylanilino)propan-2-ol is Cc1cc(Br)cc(NC[C@H](C)O)c1.
What is the InChIKey of (2S)-1-(3-bromo-5-methylanilino)propan-2-ol?
The InChIKey is VUEFJKFWYVRIKS-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-7-3-9(11)5-10(4-7)12-6-8(2)13/h3-5,8,12-13H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-1-(3-bromo-5-methylanilino)propan-2-ol?
(2S)-1-(3-bromo-5-methylanilino)propan-2-ol has a molecular weight of 244.13 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-bromo-5-methylanilino)propan-2-ol is sourced from PubChem (CID 107583258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).