ethane;3-(methylamino)-4-phenylbutanal

C13H21NO — CID 91231416

IUPACethane;3-(methylamino)-4-phenylbutanal
SMILESCC.CNC(CC=O)Cc1ccccc1
InChIInChI=1S/C11H15NO.C2H6/c1-12-11(7-8-13)9-10-5-3-2-4-6-10;1-2/h2-6,8,11-12H,7,9H2,1H3;1-2H3
InChIKeyDVEBKMNWNQABQF-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.43
Rot. Bonds5

About ethane;3-(methylamino)-4-phenylbutanal

ethane;3-(methylamino)-4-phenylbutanal (PubChem CID 91231416) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is ethane;3-(methylamino)-4-phenylbutanal.

Molecular Properties

Compound Nameethane;3-(methylamino)-4-phenylbutanal
PubChem CID91231416
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nameethane;3-(methylamino)-4-phenylbutanal
SMILESCC.CNC(CC=O)Cc1ccccc1
InChIInChI=1S/C11H15NO.C2H6/c1-12-11(7-8-13)9-10-5-3-2-4-6-10;1-2/h2-6,8,11-12H,7,9H2,1H3;1-2H3
InChIKeyDVEBKMNWNQABQF-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

(3R)-4-(4-iodophenyl)-3-(methylamino)butanal
CID 166917322
acetaldehyde;N-methyl-1-phenylbutan-2-amine
CID 156726962
(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878
N-methyl-1,4-diphenylbutan-2-amine
CID 57128066
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
methyl 2-benzyl-4-oxobutanoate
CID 10608348
1-cycloheptyl-N-methyl-3-phenylpropan-2-amine
CID 114458143
[(2S)-2-(methylamino)-3-phenylpropyl] carbamate
CID 118340486
3-benzyl-5-methylhexanal
CID 91400659
(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride
CID 67248079

Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylamino)-4-phenylbutanal?
The IUPAC name of ethane;3-(methylamino)-4-phenylbutanal (CID 91231416) is ethane;3-(methylamino)-4-phenylbutanal.
What is the SMILES notation for ethane;3-(methylamino)-4-phenylbutanal?
The canonical SMILES for ethane;3-(methylamino)-4-phenylbutanal is CC.CNC(CC=O)Cc1ccccc1.
What is the InChIKey of ethane;3-(methylamino)-4-phenylbutanal?
The InChIKey is DVEBKMNWNQABQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C2H6/c1-12-11(7-8-13)9-10-5-3-2-4-6-10;1-2/h2-6,8,11-12H,7,9H2,1H3;1-2H3.
What are the key properties of ethane;3-(methylamino)-4-phenylbutanal?
ethane;3-(methylamino)-4-phenylbutanal has a molecular weight of 207.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(methylamino)-4-phenylbutanal is sourced from PubChem (CID 91231416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).