1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine

C18H32N2O — CID 62435403

IUPAC1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine
SMILESCOc1ccccc1CN(C)C(C)CCCNC(C)(C)C
InChIInChI=1S/C18H32N2O/c1-15(10-9-13-19-18(2,3)4)20(5)14-16-11-7-8-12-17(16)21-6/h7-8,11-12,15,19H,9-10,13-14H2,1-6H3
InChIKeyOUCSXULBZVNKRH-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.68
Rot. Bonds8

About 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine

1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine (PubChem CID 62435403) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine
PubChem CID62435403
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine
SMILESCOc1ccccc1CN(C)C(C)CCCNC(C)(C)C
InChIInChI=1S/C18H32N2O/c1-15(10-9-13-19-18(2,3)4)20(5)14-16-11-7-8-12-17(16)21-6/h7-8,11-12,15,19H,9-10,13-14H2,1-6H3
InChIKeyOUCSXULBZVNKRH-UHFFFAOYSA-N
XLogP3.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethyl-3-N-[(2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 62436283
1-N-tert-butyl-3-N-methyl-3-N-[(2-methylphenyl)methyl]butane-1,3-diamine
CID 55072438
2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-1-N-(2-methylpropyl)propane-1,2-diamine
CID 55072074
1-N-tert-butyl-4-N-(furan-2-ylmethyl)-4-N-methylpentane-1,4-diamine
CID 62420435
1-N-ethyl-2-N-[(2-methoxyphenyl)methyl]-2-N-methylpentane-1,2-diamine
CID 83054110
1-N-tert-butyl-4-N-methyl-4-N-[(3-methylphenyl)methyl]pentane-1,4-diamine
CID 62412171
N-[[2-[2-(tert-butylamino)ethyl]phenyl]methyl]-N-methylbutan-2-amine
CID 115463579
1-[(2-methoxyphenyl)methyl-methylamino]ethanol
CID 67668408
2-N-[(2-methoxyphenyl)methyl]-2-N,3-dimethyl-1-N-propylbutane-1,2-diamine
CID 62437342
1-N-tert-butyl-4-N-methyl-4-N-(thiophen-3-ylmethyl)pentane-1,4-diamine
CID 62421750
N-[[2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62429121
methyl 2-[(2-methoxyphenyl)methyl-methylamino]hexanoate
CID 115666744

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine?
The IUPAC name of 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine (CID 62435403) is 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine.
What is the SMILES notation for 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine?
The canonical SMILES for 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine is COc1ccccc1CN(C)C(C)CCCNC(C)(C)C.
What is the InChIKey of 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine?
The InChIKey is OUCSXULBZVNKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-15(10-9-13-19-18(2,3)4)20(5)14-16-11-7-8-12-17(16)21-6/h7-8,11-12,15,19H,9-10,13-14H2,1-6H3.
What are the key properties of 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine?
1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine has a molecular weight of 292.47 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-4-N-[(2-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine is sourced from PubChem (CID 62435403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).