2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide

C21H30N2O — CID 21127174

IUPAC2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)c1c(CCCCN(C)C)ccc2ccccc12
InChIInChI=1S/C21H30N2O/c1-15(2)19(21(22)24)20-17(10-7-8-14-23(3)4)13-12-16-9-5-6-11-18(16)20/h5-6,9,11-13,15,19H,7-8,10,14H2,1-4H3,(H2,22,24)
InChIKeyITLNYGODAMCWQC-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.95
Rot. Bonds8

About 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide

2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide (PubChem CID 21127174) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide
PubChem CID21127174
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide
SMILESCC(C)C(C(N)=O)c1c(CCCCN(C)C)ccc2ccccc12
InChIInChI=1S/C21H30N2O/c1-15(2)19(21(22)24)20-17(10-7-8-14-23(3)4)13-12-16-9-5-6-11-18(16)20/h5-6,9,11-13,15,19H,7-8,10,14H2,1-4H3,(H2,22,24)
InChIKeyITLNYGODAMCWQC-UHFFFAOYSA-N
XLogP3.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[2-(2-piperidin-1-ylethyl)naphthalen-1-yl]butanamide
CID 21117750
2-[3-(dimethylamino)propyl]naphthalen-1-amine
CID 19734899
N,N-dimethyl-16-naphthalen-1-ylhexadecan-1-amine;hydrochloride
CID 174059419
2-pentylnaphthalene-1-carboxamide
CID 154106171
6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid
CID 23153
N,N-dimethyl-3-phenanthren-9-ylpropan-1-amine
CID 170865144
2-[methyl(3-naphthalen-1-ylpropyl)amino]propanoic acid;hydrochloride
CID 119913312
3-[1-(1-aminoethyl)pyren-2-yl]-N,N-dimethylpropan-1-amine
CID 19856889
N,N-dimethyl-3-(4-methylnaphthalen-1-yl)propan-1-amine
CID 170865366
N,N-dimethyl-12-(2-methylphenyl)dodecan-1-amine;hydrate
CID 173447859
(2R)-2-amino-N-methyl-N-(2-naphthalen-1-ylethyl)propanamide
CID 119309086
2-hexadecylnaphthalen-1-amine
CID 57354886

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide?
The IUPAC name of 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide (CID 21127174) is 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide?
The canonical SMILES for 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide is CC(C)C(C(N)=O)c1c(CCCCN(C)C)ccc2ccccc12.
What is the InChIKey of 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide?
The InChIKey is ITLNYGODAMCWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-15(2)19(21(22)24)20-17(10-7-8-14-23(3)4)13-12-16-9-5-6-11-18(16)20/h5-6,9,11-13,15,19H,7-8,10,14H2,1-4H3,(H2,22,24).
What are the key properties of 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide?
2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide has a molecular weight of 326.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide is sourced from PubChem (CID 21127174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).