(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol

C11H16BrNO — CID 97224907

IUPAC(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol
SMILESCc1cc(Br)ccc1CN[C@@H](C)CO
InChIInChI=1S/C11H16BrNO/c1-8-5-11(12)4-3-10(8)6-13-9(2)7-14/h3-5,9,13-14H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyNZILGWIWCPCQFS-VIFPVBQESA-N
MW258.16 g/mol
LogP2.23
Rot. Bonds4

About (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol

(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol (PubChem CID 97224907) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol
PubChem CID97224907
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol
SMILESCc1cc(Br)ccc1CN[C@@H](C)CO
InChIInChI=1S/C11H16BrNO/c1-8-5-11(12)4-3-10(8)6-13-9(2)7-14/h3-5,9,13-14H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyNZILGWIWCPCQFS-VIFPVBQESA-N
XLogP2.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol?
The IUPAC name of (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol (CID 97224907) is (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol is Cc1cc(Br)ccc1CN[C@@H](C)CO.
What is the InChIKey of (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol?
The InChIKey is NZILGWIWCPCQFS-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrNO/c1-8-5-11(12)4-3-10(8)6-13-9(2)7-14/h3-5,9,13-14H,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol?
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol has a molecular weight of 258.16 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-2-methylphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 97224907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).