1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine

C18H24N2O2 — CID 39423559

IUPAC1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCCCCOc1cc(CNCc2cccnc2)ccc1OC
InChIInChI=1S/C18H24N2O2/c1-3-4-10-22-18-11-15(7-8-17(18)21-2)12-20-14-16-6-5-9-19-13-16/h5-9,11,13,20H,3-4,10,12,14H2,1-2H3
InChIKeyYFVBKAQXTDCGAV-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.56
Rot. Bonds9

About 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine

1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 39423559) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
PubChem CID39423559
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCCCCOc1cc(CNCc2cccnc2)ccc1OC
InChIInChI=1S/C18H24N2O2/c1-3-4-10-22-18-11-15(7-8-17(18)21-2)12-20-14-16-6-5-9-19-13-16/h5-9,11,13,20H,3-4,10,12,14H2,1-2H3
InChIKeyYFVBKAQXTDCGAV-UHFFFAOYSA-N
XLogP3.56
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-butoxy-4-methoxyphenyl)methyl]-2-pyridin-3-ylethanamine
CID 86984400
1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39369735
1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
N-[(5-ethylthiophen-2-yl)methyl]-1-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 119111433
N-[(2-butoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 39369723
N-[(2-ethoxy-3-pyridinyl)methyl]-1-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 38050827
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997353
1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997399
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157332
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 17054958
N-[(2-pentoxynaphthalen-1-yl)methyl]-1-pyridin-3-ylmethanamine
CID 54849210

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine (CID 39423559) is 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine is CCCCOc1cc(CNCc2cccnc2)ccc1OC.
What is the InChIKey of 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is YFVBKAQXTDCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-4-10-22-18-11-15(7-8-17(18)21-2)12-20-14-16-6-5-9-19-13-16/h5-9,11,13,20H,3-4,10,12,14H2,1-2H3.
What are the key properties of 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 300.40 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 39423559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).