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

C13H22N2O2 — CID 114987378

IUPACN-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1ccc(NCC(C)CCN)cc1OC
InChIInChI=1S/C13H22N2O2/c1-10(6-7-14)9-15-11-4-5-12(16-2)13(8-11)17-3/h4-5,8,10,15H,6-7,9,14H2,1-3H3
InChIKeyNIVACJSLMCZYFJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.10
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine (PubChem CID 114987378) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
PubChem CID114987378
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
SMILESCOc1ccc(NCC(C)CCN)cc1OC
InChIInChI=1S/C13H22N2O2/c1-10(6-7-14)9-15-11-4-5-12(16-2)13(8-11)17-3/h4-5,8,10,15H,6-7,9,14H2,1-3H3
InChIKeyNIVACJSLMCZYFJ-UHFFFAOYSA-N
XLogP2.10
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-methoxyphenyl)-2-methylbutane-1,4-diamine
CID 115202281
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
N-(4-ethoxy-3-methylphenyl)-2-methylbutane-1,4-diamine
CID 115202314
3-fluoro-4-methoxy-N-(2-methylpentyl)aniline
CID 43380460
N-(2,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine
CID 114987377
3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
CID 43731307
2-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-diamine
CID 115202278
N-(6,7-dimethoxyisoquinolin-1-yl)-2-methylbutane-1,4-diamine
CID 106543452
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine (CID 114987378) is N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine is COc1ccc(NCC(C)CCN)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine?
The InChIKey is NIVACJSLMCZYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(6-7-14)9-15-11-4-5-12(16-2)13(8-11)17-3/h4-5,8,10,15H,6-7,9,14H2,1-3H3.
What are the key properties of N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine?
N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine has a molecular weight of 238.33 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-methylbutane-1,4-diamine is sourced from PubChem (CID 114987378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).