1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine

C15H26N2O2 — CID 57009511

IUPAC1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
SMILESCOc1ccc(CCNCC(C)C(C)N)cc1OC
InChIInChI=1S/C15H26N2O2/c1-11(12(2)16)10-17-8-7-13-5-6-14(18-3)15(9-13)19-4/h5-6,9,11-12,17H,7-8,10,16H2,1-4H3
InChIKeyOARFSDHCCCDBRB-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.82
Rot. Bonds8

About 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine

1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine (PubChem CID 57009511) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
PubChem CID57009511
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
SMILESCOc1ccc(CCNCC(C)C(C)N)cc1OC
InChIInChI=1S/C15H26N2O2/c1-11(12(2)16)10-17-8-7-13-5-6-14(18-3)15(9-13)19-4/h5-6,9,11-12,17H,7-8,10,16H2,1-4H3
InChIKeyOARFSDHCCCDBRB-UHFFFAOYSA-N
XLogP1.82
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 43242740
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
1-chloro-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-ol
CID 151046701
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
N-[2-(4-aminophenyl)ethyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;trihydrochloride
CID 70044329
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
1-(2-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]ethanol;hydrochloride
CID 21406688
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-en-1-amine
CID 60689859

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine (CID 57009511) is 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine is COc1ccc(CCNCC(C)C(C)N)cc1OC.
What is the InChIKey of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine?
The InChIKey is OARFSDHCCCDBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-11(12(2)16)10-17-8-7-13-5-6-14(18-3)15(9-13)19-4/h5-6,9,11-12,17H,7-8,10,16H2,1-4H3.
What are the key properties of 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine?
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine has a molecular weight of 266.38 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine is sourced from PubChem (CID 57009511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).