1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine

C13H22N2O — CID 116939282

IUPAC1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine
SMILESCNC(N)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C13H22N2O/c1-13(2,3)10-8-9(12(14)15-4)6-7-11(10)16-5/h6-8,12,15H,14H2,1-5H3
InChIKeyQOVOANGWKWTPBK-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.17
Rot. Bonds3

About 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine

1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine (PubChem CID 116939282) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine
PubChem CID116939282
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine
SMILESCNC(N)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C13H22N2O/c1-13(2,3)10-8-9(12(14)15-4)6-7-11(10)16-5/h6-8,12,15H,14H2,1-5H3
InChIKeyQOVOANGWKWTPBK-UHFFFAOYSA-N
XLogP2.17
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butyl-4-methoxyphenyl)-1-methoxy-N-methylmethanamine
CID 116961454
1-(3-tert-butyl-4-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932438
amino-(3-tert-butyl-4-methoxyphenyl)methanol
CID 116939595
1-(3-tert-butyl-4-methoxyphenyl)propan-1-amine
CID 82048896
1-(3-fluoro-4-methoxyphenyl)-N'-methylmethanediamine
CID 116939273
3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940362
1-(3-tert-butyl-4-methoxyphenyl)-3-(methylamino)propan-1-ol
CID 112510511
2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile
CID 116946154
2-(3-tert-butyl-4-methoxyphenyl)-4-methylpentan-1-amine
CID 112509381
1-(3-tert-butyl-4-methoxyphenyl)-2-(ethylamino)ethanol
CID 112510497
(3-tert-butyl-4-methoxyphenyl)-cyclopropylmethanol
CID 82049131
2-tert-butyl-1-methoxy-4-propan-2-yloxybenzene
CID 13056323

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine?
The IUPAC name of 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine (CID 116939282) is 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine?
The canonical SMILES for 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine is CNC(N)c1ccc(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine?
The InChIKey is QOVOANGWKWTPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2,3)10-8-9(12(14)15-4)6-7-11(10)16-5/h6-8,12,15H,14H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine?
1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine has a molecular weight of 222.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine is sourced from PubChem (CID 116939282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).