methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal

C17H29NO2 — CID 142163742

IUPACmethane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal
SMILESC.C=CC(Cc1ccccc1)NC(C=O)CCC.CO
InChIInChI=1S/C15H21NO.CH4O.CH4/c1-3-8-15(12-17)16-14(4-2)11-13-9-6-5-7-10-13;1-2;/h4-7,9-10,12,14-16H,2-3,8,11H2,1H3;2H,1H3;1H4
InChIKeyBNDALLPTKYHWRE-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.99
Rot. Bonds8

About methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal

methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal (PubChem CID 142163742) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal.

Molecular Properties

Compound Namemethane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal
PubChem CID142163742
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Namemethane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal
SMILESC.C=CC(Cc1ccccc1)NC(C=O)CCC.CO
InChIInChI=1S/C15H21NO.CH4O.CH4/c1-3-8-15(12-17)16-14(4-2)11-13-9-6-5-7-10-13;1-2;/h4-7,9-10,12,14-16H,2-3,8,11H2,1H3;2H,1H3;1H4
InChIKeyBNDALLPTKYHWRE-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-3-phenylpropanal
CID 3325220
(2S)-2-(methylamino)-3-phenylpropanal
CID 22820878
3-benzylhexan-2-one
CID 12816361
3-ethenyl-1-phenylhexan-2-ol
CID 101129248
N-[(2S)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 54543397
N-[(2S)-1-oxo-3-phenylpropan-2-yl]tridecanamide
CID 54078231
2-benzyl-3-oxo-4-propylheptanal
CID 173408387
N-(1-phenylpentan-2-yl)formamide
CID 87974467
4-methyl-N-(1-phenylbut-3-en-2-yl)benzamide
CID 19365215
2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
acetic acid;N-ethyl-1-phenylpropan-2-amine
CID 22214099
2-propylhept-6-enylbenzene
CID 123998172

Frequently Asked Questions

What is the IUPAC name of methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal?
The IUPAC name of methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal (CID 142163742) is methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal.
What is the SMILES notation for methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal?
The canonical SMILES for methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal is C.C=CC(Cc1ccccc1)NC(C=O)CCC.CO.
What is the InChIKey of methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal?
The InChIKey is BNDALLPTKYHWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.CH4O.CH4/c1-3-8-15(12-17)16-14(4-2)11-13-9-6-5-7-10-13;1-2;/h4-7,9-10,12,14-16H,2-3,8,11H2,1H3;2H,1H3;1H4.
What are the key properties of methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal?
methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal has a molecular weight of 279.42 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanol;2-(1-phenylbut-3-en-2-ylamino)pentanal is sourced from PubChem (CID 142163742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).