(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine

C17H22N2O3 — CID 171214318

IUPAC(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)CN)cc1OC
InChIInChI=1S/C17H22N2O3/c1-20-16-8-13(14(19)10-18)15(9-17(16)21-2)22-11-12-6-4-3-5-7-12/h3-9,14H,10-11,18-19H2,1-2H3/t14-/m1/s1
InChIKeyQEWZKBMGXBZJFJ-CQSZACIVSA-N
MW302.37 g/mol
LogP2.24
Rot. Bonds7

About (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine

(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine (PubChem CID 171214318) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
PubChem CID171214318
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)CN)cc1OC
InChIInChI=1S/C17H22N2O3/c1-20-16-8-13(14(19)10-18)15(9-17(16)21-2)22-11-12-6-4-3-5-7-12/h3-9,14H,10-11,18-19H2,1-2H3/t14-/m1/s1
InChIKeyQEWZKBMGXBZJFJ-CQSZACIVSA-N
XLogP2.24
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butane-1,4-diamine
CID 171214322
1-(4-methoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894473
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4-methylpentan-1-amine
CID 171214368
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propanenitrile
CID 171260650
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171214345
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ol
CID 171265334
(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171233973
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171214367
(S)-cyclopropyl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171233983
1-butan-2-yl-4,5-dimethoxy-2-phenylmethoxybenzene
CID 10804189

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine (CID 171214318) is (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine is COc1cc(OCc2ccccc2)c([C@H](N)CN)cc1OC.
What is the InChIKey of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine?
The InChIKey is QEWZKBMGXBZJFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-20-16-8-13(14(19)10-18)15(9-17(16)21-2)22-11-12-6-4-3-5-7-12/h3-9,14H,10-11,18-19H2,1-2H3/t14-/m1/s1.
What are the key properties of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine?
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine has a molecular weight of 302.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 171214318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).