(1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol

C12H20N2O — CID 46929734

IUPAC(1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol
SMILESCCC[C@@H]([C@H](O)c1ccccc1)N(C)N
InChIInChI=1S/C12H20N2O/c1-3-7-11(14(2)13)12(15)10-8-5-4-6-9-10/h4-6,8-9,11-12,15H,3,7,13H2,1-2H3/t11-,12+/m0/s1
InChIKeyDWENATKKWCDEIV-NWDGAFQWSA-N
MW208.31 g/mol
LogP1.69
Rot. Bonds5

About (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol

(1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol (PubChem CID 46929734) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol
PubChem CID46929734
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name(1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol
SMILESCCC[C@@H]([C@H](O)c1ccccc1)N(C)N
InChIInChI=1S/C12H20N2O/c1-3-7-11(14(2)13)12(15)10-8-5-4-6-9-10/h4-6,8-9,11-12,15H,3,7,13H2,1-2H3/t11-,12+/m0/s1
InChIKeyDWENATKKWCDEIV-NWDGAFQWSA-N
XLogP1.69
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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DL-Ephedrine
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N-Methylephedrine
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Methylephedrine
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CID 92920

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol?
The IUPAC name of (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol (CID 46929734) is (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol.
What is the SMILES notation for (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol?
The canonical SMILES for (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol is CCC[C@@H]([C@H](O)c1ccccc1)N(C)N.
What is the InChIKey of (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol?
The InChIKey is DWENATKKWCDEIV-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-7-11(14(2)13)12(15)10-8-5-4-6-9-10/h4-6,8-9,11-12,15H,3,7,13H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol?
(1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol has a molecular weight of 208.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[amino(methyl)amino]-1-phenylpentan-1-ol is sourced from PubChem (CID 46929734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).