4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride

C12H21ClN2O2 — CID 45264254

IUPAC4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride
SMILESCCC(N)Cc1cc(OC)c(N)cc1OC.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-4-9(13)5-8-6-12(16-3)10(14)7-11(8)15-2;/h6-7,9H,4-5,13-14H2,1-3H3;1H
InChIKeyHPEUBNWLNOBWNI-UHFFFAOYSA-N
MW260.76 g/mol
LogP1.99
Rot. Bonds5

About 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride

4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride (PubChem CID 45264254) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride.

Molecular Properties

Compound Name4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride
PubChem CID45264254
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride
SMILESCCC(N)Cc1cc(OC)c(N)cc1OC.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-4-9(13)5-8-6-12(16-3)10(14)7-11(8)15-2;/h6-7,9H,4-5,13-14H2,1-3H3;1H
InChIKeyHPEUBNWLNOBWNI-UHFFFAOYSA-N
XLogP1.99
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-aminobutyl]-2,5-dimethoxyaniline
CID 54283299
1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine;ethane
CID 176553687
1-(2-ethyl-4,5-dimethoxyphenyl)butan-2-amine;hydrochloride
CID 170890492
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
1-(2-methoxy-5-methylphenyl)butan-2-amine;hydrochloride
CID 170889680
1-[5-ethoxy-2-methoxy-4-(methoxymethyl)phenyl]butan-2-amine
CID 167243568
1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)butan-2-amine
CID 170890550
1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
CID 176553694
1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine
CID 167243727
1-(2,5-difluoro-4-methoxyphenyl)butan-2-amine
CID 170890367
1-(2-methoxy-5-propylphenyl)butan-2-amine
CID 170890563
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride?
The IUPAC name of 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride (CID 45264254) is 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride.
What is the SMILES notation for 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride?
The canonical SMILES for 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride is CCC(N)Cc1cc(OC)c(N)cc1OC.Cl.
What is the InChIKey of 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride?
The InChIKey is HPEUBNWLNOBWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c1-4-9(13)5-8-6-12(16-3)10(14)7-11(8)15-2;/h6-7,9H,4-5,13-14H2,1-3H3;1H.
What are the key properties of 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride?
4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride is sourced from PubChem (CID 45264254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).