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

C11H18N2O — CID 46929733

IUPAC(1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol
SMILESCC[C@@H]([C@H](O)c1ccccc1)N(C)N
InChIInChI=1S/C11H18N2O/c1-3-10(13(2)12)11(14)9-7-5-4-6-8-9/h4-8,10-11,14H,3,12H2,1-2H3/t10-,11+/m0/s1
InChIKeyYPJWGOTXAACRLN-WDEREUQCSA-N
MW194.28 g/mol
LogP1.30
Rot. Bonds4

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

(1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol (PubChem CID 46929733) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol
PubChem CID46929733
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol
SMILESCC[C@@H]([C@H](O)c1ccccc1)N(C)N
InChIInChI=1S/C11H18N2O/c1-3-10(13(2)12)11(14)9-7-5-4-6-8-9/h4-8,10-11,14H,3,12H2,1-2H3/t10-,11+/m0/s1
InChIKeyYPJWGOTXAACRLN-WDEREUQCSA-N
XLogP1.30
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol?
The IUPAC name of (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol (CID 46929733) is (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol.
What is the SMILES notation for (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol?
The canonical SMILES for (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol is CC[C@@H]([C@H](O)c1ccccc1)N(C)N.
What is the InChIKey of (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol?
The InChIKey is YPJWGOTXAACRLN-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-10(13(2)12)11(14)9-7-5-4-6-8-9/h4-8,10-11,14H,3,12H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol?
(1R,2S)-2-[amino(methyl)amino]-1-phenylbutan-1-ol has a molecular weight of 194.28 g/mol, XLogP of 1.30, 4 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-phenylbutan-1-ol is sourced from PubChem (CID 46929733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).