2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol

C16H27NO4 — CID 103859360

IUPAC2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
SMILESCOc1cc(OC)c(OC)cc1CNCCCC(C)CO
InChIInChI=1S/C16H27NO4/c1-12(11-18)6-5-7-17-10-13-8-15(20-3)16(21-4)9-14(13)19-2/h8-9,12,17-18H,5-7,10-11H2,1-4H3
InChIKeyDFLAQNMTFAFDCB-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.21
Rot. Bonds10

About 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol

2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol (PubChem CID 103859360) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
PubChem CID103859360
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
SMILESCOc1cc(OC)c(OC)cc1CNCCCC(C)CO
InChIInChI=1S/C16H27NO4/c1-12(11-18)6-5-7-17-10-13-8-15(20-3)16(21-4)9-14(13)19-2/h8-9,12,17-18H,5-7,10-11H2,1-4H3
InChIKeyDFLAQNMTFAFDCB-UHFFFAOYSA-N
XLogP2.21
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-4-methoxybenzenecarboximidamide
CID 106161740
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
1-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721310
5-[[(5-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 113340286
5-[(3,5-dimethoxyphenyl)methylamino]-2-methylpentan-1-ol
CID 103859647
(2S)-1-[(2,4,5-trimethoxyphenyl)methylamino]propan-2-ol
CID 51434639
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589
2-methyl-5-[(2-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 103859618
5-[(4,5-dimethoxy-2-methylsulfanylphenyl)methylamino]pentan-2-ol
CID 107267848
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
2-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 115644564
(2R)-2-[(2,4,5-trimethoxyphenyl)methylamino]butan-1-ol
CID 40726834

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol?
The IUPAC name of 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol (CID 103859360) is 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol?
The canonical SMILES for 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol is COc1cc(OC)c(OC)cc1CNCCCC(C)CO.
What is the InChIKey of 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol?
The InChIKey is DFLAQNMTFAFDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-12(11-18)6-5-7-17-10-13-8-15(20-3)16(21-4)9-14(13)19-2/h8-9,12,17-18H,5-7,10-11H2,1-4H3.
What are the key properties of 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol?
2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol has a molecular weight of 297.40 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 103859360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).