2-(1-aminobutyl)-4,5-dimethoxyaniline

C12H20N2O2 — CID 82552842

IUPAC2-(1-aminobutyl)-4,5-dimethoxyaniline
SMILESCCCC(N)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C12H20N2O2/c1-4-5-9(13)8-6-11(15-2)12(16-3)7-10(8)14/h6-7,9H,4-5,13-14H2,1-3H3
InChIKeyAKQZDTWTBAAWLV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.09
Rot. Bonds5

About 2-(1-aminobutyl)-4,5-dimethoxyaniline

2-(1-aminobutyl)-4,5-dimethoxyaniline (PubChem CID 82552842) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(1-aminobutyl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(1-aminobutyl)-4,5-dimethoxyaniline
PubChem CID82552842
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(1-aminobutyl)-4,5-dimethoxyaniline
SMILESCCCC(N)c1cc(OC)c(OC)cc1N
InChIInChI=1S/C12H20N2O2/c1-4-5-9(13)8-6-11(15-2)12(16-3)7-10(8)14/h6-7,9H,4-5,13-14H2,1-3H3
InChIKeyAKQZDTWTBAAWLV-UHFFFAOYSA-N
XLogP2.09
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.09
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

(1R)-1-(2-methoxy-5-methylphenyl)butan-1-amine
CID 55278250
1-(4-chloro-2-fluoro-5-methoxyphenyl)butan-1-amine
CID 83988368
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333
1-(2,5-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 86262898
2-(1-aminobutyl)-5-chloro-4-methylaniline
CID 83987987
(1S)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171236084
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
1-(2-chloro-3-methoxyphenyl)butan-1-amine
CID 86262887
2-[(1R)-1-aminobutyl]-6-methoxyphenol
CID 171212277
4,5-dimethoxy-2-(2-methylpentoxy)aniline
CID 103282951
(1S)-1-(2,6-dimethoxy-4-methylphenyl)butan-1-amine;hydrochloride
CID 171235550
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-4,5-dimethoxyaniline?
The IUPAC name of 2-(1-aminobutyl)-4,5-dimethoxyaniline (CID 82552842) is 2-(1-aminobutyl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(1-aminobutyl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-(1-aminobutyl)-4,5-dimethoxyaniline is CCCC(N)c1cc(OC)c(OC)cc1N.
What is the InChIKey of 2-(1-aminobutyl)-4,5-dimethoxyaniline?
The InChIKey is AKQZDTWTBAAWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-5-9(13)8-6-11(15-2)12(16-3)7-10(8)14/h6-7,9H,4-5,13-14H2,1-3H3.
What are the key properties of 2-(1-aminobutyl)-4,5-dimethoxyaniline?
2-(1-aminobutyl)-4,5-dimethoxyaniline has a molecular weight of 224.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-4,5-dimethoxyaniline is sourced from PubChem (CID 82552842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).