N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine

C21H32N2O — CID 54849521

IUPACN-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCCCOc1ccc2ccccc2c1CNCCN(CC)CC
InChIInChI=1S/C21H32N2O/c1-4-7-16-24-21-13-12-18-10-8-9-11-19(18)20(21)17-22-14-15-23(5-2)6-3/h8-13,22H,4-7,14-17H2,1-3H3
InChIKeyCOTHFMCSOOSRFA-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.45
Rot. Bonds11

About N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 54849521) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID54849521
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC NameN-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCCCOc1ccc2ccccc2c1CNCCN(CC)CC
InChIInChI=1S/C21H32N2O/c1-4-7-16-24-21-13-12-18-10-8-9-11-19(18)20(21)17-22-14-15-23(5-2)6-3/h8-13,22H,4-7,14-17H2,1-3H3
InChIKeyCOTHFMCSOOSRFA-UHFFFAOYSA-N
XLogP4.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.45
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',N'-diethyl-N-[(2-phenylmethoxynaphthalen-1-yl)methyl]ethane-1,2-diamine;dihydrochloride
CID 17294781
3-butoxy-N-[(2-propoxynaphthalen-1-yl)methyl]propan-1-amine
CID 29225674
N-[(2-butoxynaphthalen-1-yl)methyl]-1-phenylmethanamine
CID 54804070
N-[(2-butoxynaphthalen-1-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 54807924
N-[(2-ethoxynaphthalen-1-yl)methyl]octan-1-amine
CID 4722807
N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]propan-1-amine
CID 43505546
N',N'-diethyl-N-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine
CID 17215107
N',N'-diethyl-N-[[1-[(2-phenylmethoxynaphthalen-1-yl)methyl]naphthalen-2-yl]methyl]ethane-1,2-diamine
CID 166589882
N',N'-diethyl-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]propane-1,3-diamine;dihydrochloride
CID 17215108
N-[(2-hexoxynaphthalen-1-yl)methyl]prop-2-en-1-amine
CID 54849892
N-[(2-octoxynaphthalen-1-yl)methyl]-1-phenylmethanamine
CID 54803978

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine (CID 54849521) is N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine is CCCCOc1ccc2ccccc2c1CNCCN(CC)CC.
What is the InChIKey of N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is COTHFMCSOOSRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-4-7-16-24-21-13-12-18-10-8-9-11-19(18)20(21)17-22-14-15-23(5-2)6-3/h8-13,22H,4-7,14-17H2,1-3H3.
What are the key properties of N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 328.50 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxynaphthalen-1-yl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 54849521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).