acetaldehyde;N-methyl-1-phenylbutan-2-amine

C13H21NO — CID 156726962

IUPACacetaldehyde;N-methyl-1-phenylbutan-2-amine
SMILESCC=O.CCC(Cc1ccccc1)NC
InChIInChI=1S/C11H17N.C2H4O/c1-3-11(12-2)9-10-7-5-4-6-8-10;1-2-3/h4-8,11-12H,3,9H2,1-2H3;2H,1H3
InChIKeyXXBHFJVVTRDCSS-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.43
Rot. Bonds4

About acetaldehyde;N-methyl-1-phenylbutan-2-amine

acetaldehyde;N-methyl-1-phenylbutan-2-amine (PubChem CID 156726962) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is acetaldehyde;N-methyl-1-phenylbutan-2-amine.

Molecular Properties

Compound Nameacetaldehyde;N-methyl-1-phenylbutan-2-amine
PubChem CID156726962
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameacetaldehyde;N-methyl-1-phenylbutan-2-amine
SMILESCC=O.CCC(Cc1ccccc1)NC
InChIInChI=1S/C11H17N.C2H4O/c1-3-11(12-2)9-10-7-5-4-6-8-10;1-2-3/h4-8,11-12H,3,9H2,1-2H3;2H,1H3
InChIKeyXXBHFJVVTRDCSS-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(methylamino)-4-phenylbutanal
CID 91231416
(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878
N-methyl-1,4-diphenylbutan-2-amine
CID 57128066
N-(1-phenylbutan-2-yl)acetamide
CID 2826983
N-[(2R)-1-phenylbutan-2-yl]acetamide
CID 778652
2-(methylamino)-N-(1-phenylbutan-2-yl)acetamide
CID 119766326
N-methoxy-1-phenylbutan-2-amine
CID 82707148
N-methyl-1-phenyldecan-2-amine
CID 63412341
N-methyl-1-pyridin-3-ylbutan-2-amine
CID 62552734
[(2S)-1-phenylbutan-2-yl]urea
CID 7452634
N-(1-phenylpentan-2-yl)formamide
CID 87974467
4-(methylamino)-N-(1-phenylbutan-2-yl)butanamide
CID 119766314

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-methyl-1-phenylbutan-2-amine?
The IUPAC name of acetaldehyde;N-methyl-1-phenylbutan-2-amine (CID 156726962) is acetaldehyde;N-methyl-1-phenylbutan-2-amine.
What is the SMILES notation for acetaldehyde;N-methyl-1-phenylbutan-2-amine?
The canonical SMILES for acetaldehyde;N-methyl-1-phenylbutan-2-amine is CC=O.CCC(Cc1ccccc1)NC.
What is the InChIKey of acetaldehyde;N-methyl-1-phenylbutan-2-amine?
The InChIKey is XXBHFJVVTRDCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C2H4O/c1-3-11(12-2)9-10-7-5-4-6-8-10;1-2-3/h4-8,11-12H,3,9H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;N-methyl-1-phenylbutan-2-amine?
acetaldehyde;N-methyl-1-phenylbutan-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-methyl-1-phenylbutan-2-amine is sourced from PubChem (CID 156726962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).