3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine

C21H31NO2 — CID 29225674

IUPAC3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1c(OCCC)ccc2ccccc12
InChIInChI=1S/C21H31NO2/c1-3-5-15-23-16-8-13-22-17-20-19-10-7-6-9-18(19)11-12-21(20)24-14-4-2/h6-7,9-12,22H,3-5,8,13-17H2,1-2H3
InChIKeyNTILBCODEPUCLV-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.93
Rot. Bonds12

About 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine

3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine (PubChem CID 29225674) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine
PubChem CID29225674
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1c(OCCC)ccc2ccccc12
InChIInChI=1S/C21H31NO2/c1-3-5-15-23-16-8-13-22-17-20-19-10-7-6-9-18(19)11-12-21(20)24-14-4-2/h6-7,9-12,22H,3-5,8,13-17H2,1-2H3
InChIKeyNTILBCODEPUCLV-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.93
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-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335
N-[(2-propoxynaphthalen-1-yl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526225
N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 54849521
N-[(2-butoxynaphthalen-1-yl)methyl]-1-phenylmethanamine
CID 54804070
N-[(2-ethoxynaphthalen-1-yl)methyl]octan-1-amine
CID 4722807
N-[(2-butoxynaphthalen-1-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807924
N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]propan-1-amine
CID 43505546
N-[(2-ethoxynaphthalen-1-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 17209000
3-ethoxy-N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]propan-1-amine
CID 17054847
N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]octan-1-amine
CID 54807559
N'-[(2-ethoxynaphthalen-1-yl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215613
N-[(2-octoxynaphthalen-1-yl)methyl]-1-phenylmethanamine
CID 54803978

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine (CID 29225674) is 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine is CCCCOCCCNCc1c(OCCC)ccc2ccccc12.
What is the InChIKey of 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine?
The InChIKey is NTILBCODEPUCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-3-5-15-23-16-8-13-22-17-20-19-10-7-6-9-18(19)11-12-21(20)24-14-4-2/h6-7,9-12,22H,3-5,8,13-17H2,1-2H3.
What are the key properties of 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine?
3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine has a molecular weight of 329.48 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 29225674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).