ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene

C25H42N2O — CID 170957896

IUPACethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene
SMILESC=C.CCCNCCNC.COc1ccc(C(C)C)cc1.Cc1ccccc1
InChIInChI=1S/C10H14O.C7H8.C6H16N2.C2H4/c1-8(2)9-4-6-10(11-3)7-5-9;1-7-5-3-2-4-6-7;1-3-4-8-6-5-7-2;1-2/h4-8H,1-3H3;2-6H,1H3;7-8H,3-6H2,1-2H3;1-2H2
InChIKeyAAKIGNPGHFMLFS-UHFFFAOYSA-N
MW386.62 g/mol
LogP5.82
Rot. Bonds7

About ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene

ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene (PubChem CID 170957896) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene.

Molecular Properties

Compound Nameethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene
PubChem CID170957896
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Nameethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene
SMILESC=C.CCCNCCNC.COc1ccc(C(C)C)cc1.Cc1ccccc1
InChIInChI=1S/C10H14O.C7H8.C6H16N2.C2H4/c1-8(2)9-4-6-10(11-3)7-5-9;1-7-5-3-2-4-6-7;1-3-4-8-6-5-7-2;1-2/h4-8H,1-3H3;2-6H,1H3;7-8H,3-6H2,1-2H3;1-2H2
InChIKeyAAKIGNPGHFMLFS-UHFFFAOYSA-N
XLogP5.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-methoxyphenyl)-N-[2-(propylamino)ethyl]propanamide
CID 99816117
3-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 114996289
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine
CID 159792908
N-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 43489198
N-[1-(4-methoxyphenyl)-2-phenylethyl]propan-1-amine
CID 43495037
2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 62453124
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62108346
3-methyl-2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63498370
2-naphthalen-2-yloxy-N-propylpropan-1-amine
CID 42630142
N-[(R)-(4-methylphenyl)-phenylmethyl]propan-1-amine
CID 93032197

Frequently Asked Questions

What is the IUPAC name of ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene?
The IUPAC name of ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene (CID 170957896) is ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene.
What is the SMILES notation for ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene?
The canonical SMILES for ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene is C=C.CCCNCCNC.COc1ccc(C(C)C)cc1.Cc1ccccc1.
What is the InChIKey of ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene?
The InChIKey is AAKIGNPGHFMLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C7H8.C6H16N2.C2H4/c1-8(2)9-4-6-10(11-3)7-5-9;1-7-5-3-2-4-6-7;1-3-4-8-6-5-7-2;1-2/h4-8H,1-3H3;2-6H,1H3;7-8H,3-6H2,1-2H3;1-2H2.
What are the key properties of ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene?
ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene has a molecular weight of 386.62 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;1-methoxy-4-propan-2-ylbenzene;N-methyl-N'-propylethane-1,2-diamine;toluene is sourced from PubChem (CID 170957896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).