3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal

C14H17NO — CID 58052644

IUPAC3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal
SMILESC#CCN(C)C(C=O)Cc1ccc(C)cc1
InChIInChI=1S/C14H17NO/c1-4-9-15(3)14(11-16)10-13-7-5-12(2)6-8-13/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyPHOFRMWNRVMRBG-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.67
Rot. Bonds5

About 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal

3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal (PubChem CID 58052644) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal
PubChem CID58052644
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal
SMILESC#CCN(C)C(C=O)Cc1ccc(C)cc1
InChIInChI=1S/C14H17NO/c1-4-9-15(3)14(11-16)10-13-7-5-12(2)6-8-13/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyPHOFRMWNRVMRBG-UHFFFAOYSA-N
XLogP1.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methylphenyl)methyl]propanedial
CID 59310904
N-methyl-N-[1-(4-methylphenyl)ethyl]prop-2-yn-1-amine
CID 59766585
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
ethane;2-methyl-3-(4-methylphenyl)propanal
CID 142479337
2-(dimethylamino)-3-(4-hydroxyphenyl)propanal
CID 177035861
2-(dimethylamino)-3-phenylpropanal
CID 19361863
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
2-(aminomethyl)-3-(4-methylphenyl)propanal
CID 135220119
1-(4-methylphenyl)pent-4-yn-2-ylhydrazine
CID 105211357
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
CID 115029432
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 56601958

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal?
The IUPAC name of 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal (CID 58052644) is 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal.
What is the SMILES notation for 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal?
The canonical SMILES for 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal is C#CCN(C)C(C=O)Cc1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal?
The InChIKey is PHOFRMWNRVMRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-4-9-15(3)14(11-16)10-13-7-5-12(2)6-8-13/h1,5-8,11,14H,9-10H2,2-3H3.
What are the key properties of 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal?
3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal has a molecular weight of 215.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[methyl(prop-2-ynyl)amino]propanal is sourced from PubChem (CID 58052644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).