(2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol

C12H19BrN2O — CID 97025562

IUPAC(2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol
SMILESCC[C@@H](C[C@@H](C)CO)Nc1ccc(Br)cn1
InChIInChI=1S/C12H19BrN2O/c1-3-11(6-9(2)8-16)15-12-5-4-10(13)7-14-12/h4-5,7,9,11,16H,3,6,8H2,1-2H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyRBKKMLDIHUYUQB-KOLCDFICSA-N
MW287.20 g/mol
LogP3.05
Rot. Bonds6

About (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol

(2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol (PubChem CID 97025562) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol.

Molecular Properties

Compound Name(2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol
PubChem CID97025562
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name(2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol
SMILESCC[C@@H](C[C@@H](C)CO)Nc1ccc(Br)cn1
InChIInChI=1S/C12H19BrN2O/c1-3-11(6-9(2)8-16)15-12-5-4-10(13)7-14-12/h4-5,7,9,11,16H,3,6,8H2,1-2H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyRBKKMLDIHUYUQB-KOLCDFICSA-N
XLogP3.05
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol?
The IUPAC name of (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol (CID 97025562) is (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol.
What is the SMILES notation for (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol?
The canonical SMILES for (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol is CC[C@@H](C[C@@H](C)CO)Nc1ccc(Br)cn1.
What is the InChIKey of (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol?
The InChIKey is RBKKMLDIHUYUQB-KOLCDFICSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-3-11(6-9(2)8-16)15-12-5-4-10(13)7-14-12/h4-5,7,9,11,16H,3,6,8H2,1-2H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol?
(2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol has a molecular weight of 287.20 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(5-bromo-2-pyridinyl)amino]-2-methylhexan-1-ol is sourced from PubChem (CID 97025562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).