1,1-dimethoxy-4-phenylbutan-2-amine

C12H19NO2 — CID 68520793

IUPAC1,1-dimethoxy-4-phenylbutan-2-amine
SMILESCOC(OC)C(N)CCc1ccccc1
InChIInChI=1S/C12H19NO2/c1-14-12(15-2)11(13)9-8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,13H2,1-2H3
InChIKeyDDIHQWRJVOPFRJ-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.57
Rot. Bonds6

About 1,1-dimethoxy-4-phenylbutan-2-amine

1,1-dimethoxy-4-phenylbutan-2-amine (PubChem CID 68520793) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1,1-dimethoxy-4-phenylbutan-2-amine.

Molecular Properties

Compound Name1,1-dimethoxy-4-phenylbutan-2-amine
PubChem CID68520793
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1,1-dimethoxy-4-phenylbutan-2-amine
SMILESCOC(OC)C(N)CCc1ccccc1
InChIInChI=1S/C12H19NO2/c1-14-12(15-2)11(13)9-8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,13H2,1-2H3
InChIKeyDDIHQWRJVOPFRJ-UHFFFAOYSA-N
XLogP1.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine
CID 173033445
(2S)-4-phenylbutan-2-amine
CID 6994564
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
2-amino-1,4-diphenylbutan-1-ol
CID 10847700
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
CID 112737317
3-phosphorosobutylbenzene
CID 165430186
(3R)-1-phenylhexan-3-amine
CID 66612996
1-hydroperoxy-3-phenylpropan-1-amine
CID 143660596
2-(2-phenylethyl)propanediamide
CID 66660020

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-4-phenylbutan-2-amine?
The IUPAC name of 1,1-dimethoxy-4-phenylbutan-2-amine (CID 68520793) is 1,1-dimethoxy-4-phenylbutan-2-amine.
What is the SMILES notation for 1,1-dimethoxy-4-phenylbutan-2-amine?
The canonical SMILES for 1,1-dimethoxy-4-phenylbutan-2-amine is COC(OC)C(N)CCc1ccccc1.
What is the InChIKey of 1,1-dimethoxy-4-phenylbutan-2-amine?
The InChIKey is DDIHQWRJVOPFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-14-12(15-2)11(13)9-8-10-6-4-3-5-7-10/h3-7,11-12H,8-9,13H2,1-2H3.
What are the key properties of 1,1-dimethoxy-4-phenylbutan-2-amine?
1,1-dimethoxy-4-phenylbutan-2-amine has a molecular weight of 209.29 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-4-phenylbutan-2-amine is sourced from PubChem (CID 68520793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).