3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol

C16H27NO3 — CID 90741984

IUPAC3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
SMILESCCCCOCc1cc(CNCCCO)ccc1OC
InChIInChI=1S/C16H27NO3/c1-3-4-10-20-13-15-11-14(6-7-16(15)19-2)12-17-8-5-9-18/h6-7,11,17-18H,3-5,8-10,12-13H2,1-2H3
InChIKeyPRGBPGUXABYVTE-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.48
Rot. Bonds11

About 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol

3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol (PubChem CID 90741984) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
PubChem CID90741984
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
SMILESCCCCOCc1cc(CNCCCO)ccc1OC
InChIInChI=1S/C16H27NO3/c1-3-4-10-20-13-15-11-14(6-7-16(15)19-2)12-17-8-5-9-18/h6-7,11,17-18H,3-5,8-10,12-13H2,1-2H3
InChIKeyPRGBPGUXABYVTE-UHFFFAOYSA-N
XLogP2.48
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62017074
1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine
CID 62018951
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
CID 17207962
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
3-[(4-methoxy-3-propan-2-ylphenyl)methylamino]propan-1-ol
CID 94687238
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]-N-methylmethanamine
CID 62018577

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol (CID 90741984) is 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol is CCCCOCc1cc(CNCCCO)ccc1OC.
What is the InChIKey of 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol?
The InChIKey is PRGBPGUXABYVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-4-10-20-13-15-11-14(6-7-16(15)19-2)12-17-8-5-9-18/h6-7,11,17-18H,3-5,8-10,12-13H2,1-2H3.
What are the key properties of 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol?
3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol has a molecular weight of 281.40 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol is sourced from PubChem (CID 90741984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).