6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid

C21H29NO2 — CID 23153

IUPAC6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid
SMILESCC(C)C(CCCCN(C)C)(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C21H29NO2/c1-16(2)21(20(23)24,14-7-8-15-22(3)4)19-13-9-11-17-10-5-6-12-18(17)19/h5-6,9-13,16H,7-8,14-15H2,1-4H3,(H,23,24)
InChIKeyHKYAOEVKPHFLRN-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.55
Rot. Bonds8

About 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid

6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid (PubChem CID 23153) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid.

Molecular Properties

Compound Name6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid
PubChem CID23153
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid
SMILESCC(C)C(CCCCN(C)C)(C(=O)O)c1cccc2ccccc12
InChIInChI=1S/C21H29NO2/c1-16(2)21(20(23)24,14-7-8-15-22(3)4)19-13-9-11-17-10-5-6-12-18(17)19/h5-6,9-13,16H,7-8,14-15H2,1-4H3,(H,23,24)
InChIKeyHKYAOEVKPHFLRN-UHFFFAOYSA-N
XLogP4.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.55
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

2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride
CID 138400958
2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-1-ylpentanoic acid;hydrochloride
CID 134105469
5-morpholin-4-yl-2-naphthalen-1-yl-2-propan-2-ylpentanoic acid
CID 23025
2-phenyl-2-propan-2-yloctadecanoic acid
CID 159693537
(3-carboxy-4-methyl-3-naphthalen-1-ylhexyl)-dimethylazanium chloride
CID 23145
6-[(5-carboxy-5,5-diphenylpentyl)-[2-(dimethylamino)ethyl]amino]-2,2-diphenylhexanoic acid
CID 170636634
(2S)-2-cyano-4-(dimethylamino)-2-[(S)-(2-methoxyphenyl)-naphthalen-1-ylmethyl]butanoic acid
CID 69134133
3-methyl-2-naphthalen-1-ylbutan-2-ol
CID 11830817
(2S)-2-[(2S)-butan-2-yl]-N',N'-dimethyl-2-naphthalen-1-ylbutane-1,4-diamine
CID 125480001
(2R)-2-[(2S)-butan-2-yl]-N',N'-dimethyl-2-naphthalen-1-ylbutane-1,4-diamine
CID 125480002
N,N-dimethyl-2-naphthalen-1-yl-2-propan-2-ylbutane-1,4-diamine
CID 53431573
2-[2-[4-(dimethylamino)butyl]naphthalen-1-yl]-3-methylbutanamide
CID 21127174

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid?
The IUPAC name of 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid (CID 23153) is 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid.
What is the SMILES notation for 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid?
The canonical SMILES for 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid is CC(C)C(CCCCN(C)C)(C(=O)O)c1cccc2ccccc12.
What is the InChIKey of 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid?
The InChIKey is HKYAOEVKPHFLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16(2)21(20(23)24,14-7-8-15-22(3)4)19-13-9-11-17-10-5-6-12-18(17)19/h5-6,9-13,16H,7-8,14-15H2,1-4H3,(H,23,24).
What are the key properties of 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid?
6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid has a molecular weight of 327.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid is sourced from PubChem (CID 23153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).