(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol

C15H26N2O — CID 86342127

IUPAC(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol
SMILESCC(C)[C@@H](N)CN(C)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C15H26N2O/c1-11(2)14(16)10-17(4)12(3)15(18)13-8-6-5-7-9-13/h5-9,11-12,14-15,18H,10,16H2,1-4H3/t12-,14-,15-/m0/s1
InChIKeyJKABMBOCTSAJCF-QEJZJMRPSA-N
MW250.39 g/mol
LogP2.02
Rot. Bonds6

About (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol

(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol (PubChem CID 86342127) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol
PubChem CID86342127
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol
SMILESCC(C)[C@@H](N)CN(C)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C15H26N2O/c1-11(2)14(16)10-17(4)12(3)15(18)13-8-6-5-7-9-13/h5-9,11-12,14-15,18H,10,16H2,1-4H3/t12-,14-,15-/m0/s1
InChIKeyJKABMBOCTSAJCF-QEJZJMRPSA-N
XLogP2.02
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol
CID 102421960
(1R,2R)-2-amino-3-(dimethylamino)-1-phenylpropan-1-ol
CID 58420104
1-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propan-2-one
CID 85280198
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetohydrazide
CID 26416444
2-amino-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 102065194
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol (CID 86342127) is (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol is CC(C)[C@@H](N)CN(C)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol?
The InChIKey is JKABMBOCTSAJCF-QEJZJMRPSA-N. The full InChI is InChI=1S/C15H26N2O/c1-11(2)14(16)10-17(4)12(3)15(18)13-8-6-5-7-9-13/h5-9,11-12,14-15,18H,10,16H2,1-4H3/t12-,14-,15-/m0/s1.
What are the key properties of (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol?
(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol has a molecular weight of 250.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 86342127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).