N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine

C16H27NO2 — CID 62017264

IUPACN-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCc1cc(CNCCC)ccc1OC
InChIInChI=1S/C16H27NO2/c1-4-6-10-19-13-15-11-14(12-17-9-5-2)7-8-16(15)18-3/h7-8,11,17H,4-6,9-10,12-13H2,1-3H3
InChIKeyGKQNPNAVKJJELW-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.51
Rot. Bonds10

About N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine

N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine (PubChem CID 62017264) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
PubChem CID62017264
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
SMILESCCCCOCc1cc(CNCCC)ccc1OC
InChIInChI=1S/C16H27NO2/c1-4-6-10-19-13-15-11-14(12-17-9-5-2)7-8-16(15)18-3/h7-8,11,17H,4-6,9-10,12-13H2,1-3H3
InChIKeyGKQNPNAVKJJELW-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
CID 90741984
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
N-[[4-fluoro-3-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 107457179
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[4-methoxy-3-(phenoxymethyl)phenyl]methyl]propan-1-amine
CID 62016883
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65176289

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine (CID 62017264) is N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine is CCCCOCc1cc(CNCCC)ccc1OC.
What is the InChIKey of N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is GKQNPNAVKJJELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-6-10-19-13-15-11-14(12-17-9-5-2)7-8-16(15)18-3/h7-8,11,17H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine?
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 62017264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).