1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol

C12H20N2O2 — CID 116942528

IUPAC1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol
SMILESCCOc1ccc(C(N)C(O)CN)cc1C
InChIInChI=1S/C12H20N2O2/c1-3-16-11-5-4-9(6-8(11)2)12(14)10(15)7-13/h4-6,10,12,15H,3,7,13-14H2,1-2H3
InChIKeyRIBIGTANQBRPNB-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.71
Rot. Bonds5

About 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol

1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol (PubChem CID 116942528) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol
PubChem CID116942528
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol
SMILESCCOc1ccc(C(N)C(O)CN)cc1C
InChIInChI=1S/C12H20N2O2/c1-3-16-11-5-4-9(6-8(11)2)12(14)10(15)7-13/h4-6,10,12,15H,3,7,13-14H2,1-2H3
InChIKeyRIBIGTANQBRPNB-UHFFFAOYSA-N
XLogP0.71
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(dimethylamino)-1-(4-ethoxy-3-methylphenyl)propan-2-ol
CID 116911710
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
1-(4-ethoxy-3-methylphenyl)propane-1,3-diamine
CID 116932779
1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
ethyl 2-amino-2-(4-ethoxy-3-methylphenyl)acetate
CID 116947153
(4-ethoxy-3-methylphenyl)-methoxymethanamine
CID 116947277
2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116945196
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
1-(4-ethoxy-3-methylphenyl)butane-1,4-diamine
CID 116933717
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 116942673
(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol
CID 171270776
1-(4-ethoxy-3-methylphenyl)-1-N-methylpropane-1,2-diamine
CID 116948083

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol?
The IUPAC name of 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol (CID 116942528) is 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol.
What is the SMILES notation for 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol?
The canonical SMILES for 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol is CCOc1ccc(C(N)C(O)CN)cc1C.
What is the InChIKey of 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol?
The InChIKey is RIBIGTANQBRPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-16-11-5-4-9(6-8(11)2)12(14)10(15)7-13/h4-6,10,12,15H,3,7,13-14H2,1-2H3.
What are the key properties of 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol?
1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol has a molecular weight of 224.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol is sourced from PubChem (CID 116942528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).