1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine

C28H45N — CID 21316096

IUPAC1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCC(N)c1c(C)c(C)cc2ccccc12
InChIInChI=1S/C28H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27(29)28-24(3)23(2)22-25-19-17-18-20-26(25)28/h17-20,22,27H,4-16,21,29H2,1-3H3
InChIKeyIHMRVXHZKYKVIV-UHFFFAOYSA-N
MW395.68 g/mol
LogP8.94
Rot. Bonds15

About 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine

1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine (PubChem CID 21316096) has the molecular formula C28H45N and a molecular weight of 395.68 g/mol. Its IUPAC name is 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine.

Molecular Properties

Compound Name1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine
PubChem CID21316096
Molecular FormulaC28H45N
Molecular Weight395.68 g/mol
Exact Mass395.36
IUPAC Name1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine
SMILESCCCCCCCCCCCCCCCC(N)c1c(C)c(C)cc2ccccc12
InChIInChI=1S/C28H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27(29)28-24(3)23(2)22-25-19-17-18-20-26(25)28/h17-20,22,27H,4-16,21,29H2,1-3H3
InChIKeyIHMRVXHZKYKVIV-UHFFFAOYSA-N
XLogP8.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.68
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylnaphthalen-1-yl)dodecan-1-amine
CID 21316120
1-(2,3-dimethylnaphthalen-1-yl)tetradecan-1-amine;hydrochloride
CID 174059306
1-(1-iodononyl)-2,3-dimethylnaphthalene
CID 20554947
1-(2,3,5,6-tetramethylphenyl)nonan-1-amine
CID 65448374
1-(2,3-diethylnaphthalen-1-yl)octadecan-1-amine
CID 21316064
1-(2,3-diethylnaphthalen-1-yl)octan-1-amine;hydrate
CID 173447879
1-(2-propylnaphthalen-1-yl)hexadecan-1-amine;hydrochloride
CID 174059373
2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid
CID 139807845
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
1-(2-methylquinolin-4-yl)octan-1-amine
CID 105124901
1-(2-methylphenyl)nonan-1-amine
CID 63412316
(1S)-1-(4-methylnaphthalen-1-yl)hexan-1-amine
CID 171228529

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine?
The IUPAC name of 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine (CID 21316096) is 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine.
What is the SMILES notation for 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine?
The canonical SMILES for 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine is CCCCCCCCCCCCCCCC(N)c1c(C)c(C)cc2ccccc12.
What is the InChIKey of 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine?
The InChIKey is IHMRVXHZKYKVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27(29)28-24(3)23(2)22-25-19-17-18-20-26(25)28/h17-20,22,27H,4-16,21,29H2,1-3H3.
What are the key properties of 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine?
1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine has a molecular weight of 395.68 g/mol, XLogP of 8.94, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine is sourced from PubChem (CID 21316096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).