4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol

C15H26N2O4 — CID 106841280

IUPAC4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1cc(C(CN)NCCCCO)cc(OC)c1OC
InChIInChI=1S/C15H26N2O4/c1-19-13-8-11(9-14(20-2)15(13)21-3)12(10-16)17-6-4-5-7-18/h8-9,12,17-18H,4-7,10,16H2,1-3H3
InChIKeyGJVPXZWIZQSJFC-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.07
Rot. Bonds10

About 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol

4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol (PubChem CID 106841280) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol
PubChem CID106841280
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1cc(C(CN)NCCCCO)cc(OC)c1OC
InChIInChI=1S/C15H26N2O4/c1-19-13-8-11(9-14(20-2)15(13)21-3)12(10-16)17-6-4-5-7-18/h8-9,12,17-18H,4-7,10,16H2,1-3H3
InChIKeyGJVPXZWIZQSJFC-UHFFFAOYSA-N
XLogP1.07
TPSA85.97 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 ≤ 51.07
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

3-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]propan-1-ol
CID 65376786
4-[[2-amino-1-(3-bromo-4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 106841472
5-[[2-amino-1-(3,5-dimethylphenyl)ethyl]amino]pentan-1-ol
CID 107316866
N-cyclopropyl-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 55030744
N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine
CID 43363394
5-[1-(2-methoxyphenyl)propylamino]pentan-1-ol
CID 103913240
5-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]pentan-1-ol
CID 107317121
5-[[2-amino-1-(3,4-dichlorophenyl)ethyl]amino]pentan-1-ol
CID 107316920
3-[[2-amino-1-(3-propan-2-yloxyphenyl)ethyl]amino]propan-1-ol
CID 65378876
5-[1-(4-methoxyphenyl)propylamino]pentan-1-ol
CID 113350455
2-(cyclopropylmethylamino)-2-(3,4,5-trimethoxyphenyl)ethanol
CID 61054231
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol?
The IUPAC name of 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol (CID 106841280) is 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol is COc1cc(C(CN)NCCCCO)cc(OC)c1OC.
What is the InChIKey of 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol?
The InChIKey is GJVPXZWIZQSJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-19-13-8-11(9-14(20-2)15(13)21-3)12(10-16)17-6-4-5-7-18/h8-9,12,17-18H,4-7,10,16H2,1-3H3.
What are the key properties of 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol?
4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol has a molecular weight of 298.38 g/mol, XLogP of 1.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-1-(3,4,5-trimethoxyphenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 106841280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).