2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal

C15H22N2O — CID 174194812

IUPAC2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal
SMILESC=NCCNCC(C=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H22N2O/c1-13-3-5-14(6-4-13)7-8-15(12-18)11-17-10-9-16-2/h3-6,12,15,17H,2,7-11H2,1H3
InChIKeyUPCIUGRJZSSRGD-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.03
Rot. Bonds9

About 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal

2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal (PubChem CID 174194812) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal.

Molecular Properties

Compound Name2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal
PubChem CID174194812
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal
SMILESC=NCCNCC(C=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H22N2O/c1-13-3-5-14(6-4-13)7-8-15(12-18)11-17-10-9-16-2/h3-6,12,15,17H,2,7-11H2,1H3
InChIKeyUPCIUGRJZSSRGD-UHFFFAOYSA-N
XLogP2.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(methylideneamino)-N-[(4-methylphenyl)methyl]ethanamine
CID 153375175
2-methyl-4-(4-methylphenyl)-N-propylbutan-1-amine
CID 64664775
2-methyl-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 60983758
1-butyl-3-methyl-5-prop-2-enylbenzene;2-(methylideneamino)-N-[(4-methylphenyl)methyl]ethanamine
CID 153375174
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
2-(aminomethyl)-3-(4-methylphenyl)propanal
CID 135220119
5-(4-methylphenyl)pent-1-en-3-ylhydrazine
CID 105317953
4-methyl-N-[2-(methylideneamino)ethyl]benzenesulfonamide
CID 3448478
2-[(4-methylphenyl)methyl]propanedial
CID 59310904
formaldehyde;2-(4-methylphenyl)ethanamine
CID 142897602
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339
(2S)-4-(4-methylphenyl)-N-(2-methylsulfonylethyl)butan-2-amine
CID 97230944

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal?
The IUPAC name of 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal (CID 174194812) is 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal.
What is the SMILES notation for 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal?
The canonical SMILES for 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal is C=NCCNCC(C=O)CCc1ccc(C)cc1.
What is the InChIKey of 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal?
The InChIKey is UPCIUGRJZSSRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-13-3-5-14(6-4-13)7-8-15(12-18)11-17-10-9-16-2/h3-6,12,15,17H,2,7-11H2,1H3.
What are the key properties of 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal?
2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal has a molecular weight of 246.35 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylideneamino)ethylamino]methyl]-4-(4-methylphenyl)butanal is sourced from PubChem (CID 174194812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).