(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine

C13H22N2O2 — CID 171231816

IUPAC(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
SMILESCCOc1ccc([C@@H](N)CCCN)cc1OC
InChIInChI=1S/C13H22N2O2/c1-3-17-12-7-6-10(9-13(12)16-2)11(15)5-4-8-14/h6-7,9,11H,3-5,8,14-15H2,1-2H3/t11-/m0/s1
InChIKeyAHWRTOBFPKKNJS-NSHDSACASA-N
MW238.33 g/mol
LogP1.83
Rot. Bonds7

About (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine

(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine (PubChem CID 171231816) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
PubChem CID171231816
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
SMILESCCOc1ccc([C@@H](N)CCCN)cc1OC
InChIInChI=1S/C13H22N2O2/c1-3-17-12-7-6-10(9-13(12)16-2)11(15)5-4-8-14/h6-7,9,11H,3-5,8,14-15H2,1-2H3/t11-/m0/s1
InChIKeyAHWRTOBFPKKNJS-NSHDSACASA-N
XLogP1.83
TPSA70.50 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 ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(4-ethoxy-3-methoxyphenyl)pentane-1,5-diamine
CID 171231818
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
(4S)-4-amino-4-(4-ethoxy-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171231868
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
1-(4-ethoxy-3-methylphenyl)butane-1,4-diamine
CID 116933717
(1S)-1-(3-ethoxy-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171230415
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)butane-1,4-diamine
CID 171230001
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propan-1-ol
CID 67175570
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine (CID 171231816) is (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine is CCOc1ccc([C@@H](N)CCCN)cc1OC.
What is the InChIKey of (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine?
The InChIKey is AHWRTOBFPKKNJS-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-17-12-7-6-10(9-13(12)16-2)11(15)5-4-8-14/h6-7,9,11H,3-5,8,14-15H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine?
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine has a molecular weight of 238.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine is sourced from PubChem (CID 171231816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).