1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine

C17H22N2O — CID 39369735

IUPAC1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCCCCOc1cccc(CNCc2cccnc2)c1
InChIInChI=1S/C17H22N2O/c1-2-3-10-20-17-8-4-6-15(11-17)12-19-14-16-7-5-9-18-13-16/h4-9,11,13,19H,2-3,10,12,14H2,1H3
InChIKeyFGTDDSHLVORUMG-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.55
Rot. Bonds8

About 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine

1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 39369735) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
PubChem CID39369735
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCCCCOc1cccc(CNCc2cccnc2)c1
InChIInChI=1S/C17H22N2O/c1-2-3-10-20-17-8-4-6-15(11-17)12-19-14-16-7-5-9-18-13-16/h4-9,11,13,19H,2-3,10,12,14H2,1H3
InChIKeyFGTDDSHLVORUMG-UHFFFAOYSA-N
XLogP3.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115
1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39423559
2-(4-propoxyphenoxy)-N-(pyridin-3-ylmethyl)ethanamine
CID 60684620
N-[(2-butoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 39369723
2-[2-(2-butoxyethoxy)ethoxy]-N-(pyridin-3-ylmethyl)ethanamine
CID 104561604
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
1-[(3-butoxyphenyl)methylamino]propan-2-ol
CID 54849199
1-(4-fluorophenyl)-N-[(3-pentoxyphenyl)methyl]methanamine
CID 54803922
1-(3-propoxyphenyl)-N-(pyridazin-3-ylmethyl)methanamine
CID 106834067
1-[4-(3-methylbutoxy)phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 28671880

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine (CID 39369735) is 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine is CCCCOc1cccc(CNCc2cccnc2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is FGTDDSHLVORUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-3-10-20-17-8-4-6-15(11-17)12-19-14-16-7-5-9-18-13-16/h4-9,11,13,19H,2-3,10,12,14H2,1H3.
What are the key properties of 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 270.38 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 39369735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).