1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol

C20H29N3O4 — CID 20527546

IUPAC1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol
SMILESCOc1ccccc1OC(C)CNCC(O)COc1ccc(C)c(N)c1N
InChIInChI=1S/C20H29N3O4/c1-13-8-9-18(20(22)19(13)21)26-12-15(24)11-23-10-14(2)27-17-7-5-4-6-16(17)25-3/h4-9,14-15,23-24H,10-12,21-22H2,1-3H3
InChIKeyDCLUIWRKKJWCKZ-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.96
Rot. Bonds10

About 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol

1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol (PubChem CID 20527546) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol
PubChem CID20527546
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol
SMILESCOc1ccccc1OC(C)CNCC(O)COc1ccc(C)c(N)c1N
InChIInChI=1S/C20H29N3O4/c1-13-8-9-18(20(22)19(13)21)26-12-15(24)11-23-10-14(2)27-17-7-5-4-6-16(17)25-3/h4-9,14-15,23-24H,10-12,21-22H2,1-3H3
InChIKeyDCLUIWRKKJWCKZ-UHFFFAOYSA-N
XLogP1.96
TPSA111.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
CID 57138530
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
1-(2,5-dimethylphenoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102697861
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
1-(2-methoxyphenoxy)-3-(2-methylprop-2-enylamino)propan-2-ol
CID 114616905
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 63296623
1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutanamide
CID 103914023
N-[2-(2-methoxyphenoxy)propyl]pentan-1-amine
CID 62572608
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
1-(2-methoxy-4-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115475920

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol?
The IUPAC name of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol (CID 20527546) is 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol.
What is the SMILES notation for 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol?
The canonical SMILES for 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol is COc1ccccc1OC(C)CNCC(O)COc1ccc(C)c(N)c1N.
What is the InChIKey of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol?
The InChIKey is DCLUIWRKKJWCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13-8-9-18(20(22)19(13)21)26-12-15(24)11-23-10-14(2)27-17-7-5-4-6-16(17)25-3/h4-9,14-15,23-24H,10-12,21-22H2,1-3H3.
What are the key properties of 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol?
1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol has a molecular weight of 375.47 g/mol, XLogP of 1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-methoxyphenoxy)propylamino]propan-2-ol is sourced from PubChem (CID 20527546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).