N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine

C20H28N2O2 — CID 50972562

IUPACN-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine
SMILESCCCCOc1c(CNC(C)c2ncccc2C)cccc1OC
InChIInChI=1S/C20H28N2O2/c1-5-6-13-24-20-17(10-7-11-18(20)23-4)14-22-16(3)19-15(2)9-8-12-21-19/h7-12,16,22H,5-6,13-14H2,1-4H3
InChIKeyPPIWPJFOKZUKJI-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.43
Rot. Bonds9

About N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine

N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine (PubChem CID 50972562) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine.

Molecular Properties

Compound NameN-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine
PubChem CID50972562
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine
SMILESCCCCOc1c(CNC(C)c2ncccc2C)cccc1OC
InChIInChI=1S/C20H28N2O2/c1-5-6-13-24-20-17(10-7-11-18(20)23-4)14-22-16(3)19-15(2)9-8-12-21-19/h7-12,16,22H,5-6,13-14H2,1-4H3
InChIKeyPPIWPJFOKZUKJI-UHFFFAOYSA-N
XLogP4.43
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.43
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-methoxy-2-pentoxyphenyl)methyl]butan-2-amine
CID 54849405
N-[(3-methoxy-2-propoxyphenyl)methyl]propan-2-amine
CID 43472048
1-(3-methoxy-2-octoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803574
(2S)-N-[[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51988522
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847865
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807813
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43472032
5-[2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentan-1-ol
CID 62228603
2-butoxy-1-methoxy-3-prop-2-enylbenzene
CID 24770490
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine?
The IUPAC name of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine (CID 50972562) is N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine.
What is the SMILES notation for N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine?
The canonical SMILES for N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine is CCCCOc1c(CNC(C)c2ncccc2C)cccc1OC.
What is the InChIKey of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine?
The InChIKey is PPIWPJFOKZUKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-5-6-13-24-20-17(10-7-11-18(20)23-4)14-22-16(3)19-15(2)9-8-12-21-19/h7-12,16,22H,5-6,13-14H2,1-4H3.
What are the key properties of N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine?
N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine has a molecular weight of 328.46 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-3-methoxyphenyl)methyl]-1-(3-methyl-2-pyridinyl)ethanamine is sourced from PubChem (CID 50972562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).