(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine

C11H18N2O3 — CID 66517496

IUPAC(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(OC)c([C@H](N)CN)cc1OC
InChIInChI=1S/C11H18N2O3/c1-14-9-5-11(16-3)10(15-2)4-7(9)8(13)6-12/h4-5,8H,6,12-13H2,1-3H3/t8-/m1/s1
InChIKeyHWQFWIQNXIJJNJ-MRVPVSSYSA-N
MW226.28 g/mol
LogP0.67
Rot. Bonds5

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

(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine (PubChem CID 66517496) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
PubChem CID66517496
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
SMILESCOc1cc(OC)c([C@H](N)CN)cc1OC
InChIInChI=1S/C11H18N2O3/c1-14-9-5-11(16-3)10(15-2)4-7(9)8(13)6-12/h4-5,8H,6,12-13H2,1-3H3/t8-/m1/s1
InChIKeyHWQFWIQNXIJJNJ-MRVPVSSYSA-N
XLogP0.67
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-2-(2,4,5-trimethoxyphenyl)ethanol
CID 42579772
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
(1R)-3,3,3-trifluoro-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 103694284
(3S)-3-amino-3-(2,4,5-trimethoxyphenyl)propan-1-ol;hydrochloride
CID 171219089
1-(2,4,5-trimethoxyphenyl)but-3-yn-1-amine
CID 114976960
3-methyl-1-(2,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933618
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 61077725
(1S)-1-(2,4-dimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201072
2-amino-2-(2,4,5-trimethoxyphenyl)ethanol;oxalic acid
CID 17389866
4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-amine
CID 115849727

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine (CID 66517496) is (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine is COc1cc(OC)c([C@H](N)CN)cc1OC.
What is the InChIKey of (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine?
The InChIKey is HWQFWIQNXIJJNJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-14-9-5-11(16-3)10(15-2)4-7(9)8(13)6-12/h4-5,8H,6,12-13H2,1-3H3/t8-/m1/s1.
What are the key properties of (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine?
(1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine has a molecular weight of 226.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 66517496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).