1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol

C15H26N2O4 — CID 4721294

IUPAC1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
SMILESCOc1cc(CNCCNCC(C)O)cc(OC)c1OC
InChIInChI=1S/C15H26N2O4/c1-11(18)9-16-5-6-17-10-12-7-13(19-2)15(21-4)14(8-12)20-3/h7-8,11,16-18H,5-6,9-10H2,1-4H3
InChIKeyAEBQXEBURRZCGL-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.77
Rot. Bonds10

About 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol

1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol (PubChem CID 4721294) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
PubChem CID4721294
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
SMILESCOc1cc(CNCCNCC(C)O)cc(OC)c1OC
InChIInChI=1S/C15H26N2O4/c1-11(18)9-16-5-6-17-10-12-7-13(19-2)15(21-4)14(8-12)20-3/h7-8,11,16-18H,5-6,9-10H2,1-4H3
InChIKeyAEBQXEBURRZCGL-UHFFFAOYSA-N
XLogP0.77
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721310
(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996876
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
(2S)-1-[2-[(3-chloro-4,5-diethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 28700914
1-[2-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 4724516
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
1-[2-[(3-methoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721134
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl acetate
CID 11099240

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The IUPAC name of 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol (CID 4721294) is 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol is COc1cc(CNCCNCC(C)O)cc(OC)c1OC.
What is the InChIKey of 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol?
The InChIKey is AEBQXEBURRZCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-11(18)9-16-5-6-17-10-12-7-13(19-2)15(21-4)14(8-12)20-3/h7-8,11,16-18H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol?
1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol has a molecular weight of 298.38 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol is sourced from PubChem (CID 4721294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).