2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride

C21H30ClNO2 — CID 138400958

IUPAC2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride
SMILESCCN(CC)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C.Cl
InChIInChI=1S/C21H29NO2.ClH/c1-5-22(6-2)15-14-21(16(3)4,20(23)24)19-13-9-11-17-10-7-8-12-18(17)19;/h7-13,16H,5-6,14-15H2,1-4H3,(H,23,24);1H
InChIKeyJVKIKFSOROSXSA-UHFFFAOYSA-N
MW363.93 g/mol
LogP4.97
Rot. Bonds8

About 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride

2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride (PubChem CID 138400958) has the molecular formula C21H30ClNO2 and a molecular weight of 363.93 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride
PubChem CID138400958
Molecular FormulaC21H30ClNO2
Molecular Weight363.93 g/mol
Exact Mass363.20
IUPAC Name2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride
SMILESCCN(CC)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C.Cl
InChIInChI=1S/C21H29NO2.ClH/c1-5-22(6-2)15-14-21(16(3)4,20(23)24)19-13-9-11-17-10-7-8-12-18(17)19;/h7-13,16H,5-6,14-15H2,1-4H3,(H,23,24);1H
InChIKeyJVKIKFSOROSXSA-UHFFFAOYSA-N
XLogP4.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(dimethylamino)-2-naphthalen-1-yl-2-propan-2-ylhexanoic acid
CID 23153
2-[2-(dimethylamino)ethyl]-3-methyl-2-naphthalen-1-ylpentanoic acid;hydrochloride
CID 134105469
(3-carboxy-4-methyl-3-naphthalen-1-ylhexyl)-dimethylazanium chloride
CID 23145
5-morpholin-4-yl-2-naphthalen-1-yl-2-propan-2-ylpentanoic acid
CID 23025
2-[acetyl(ethyl)amino]-2-naphthalen-1-ylpropanoic acid
CID 63701697
N,N-diethyl-N',N'-dinaphthalen-1-ylethane-1,2-diamine;oxalic acid
CID 69493230
2-[2-(diethylamino)ethyl]-3-phenylbutanedioic acid;hydrochloride
CID 117067436
N,N-diethyl-16-naphthalen-1-ylhexadecan-1-amine;hydrochloride
CID 174059357
3-methyl-2-naphthalen-1-ylbutan-2-ol
CID 11830817
(2R)-N'-ethyl-N'-methyl-2-naphthalen-1-yl-2-propan-2-ylbutane-1,4-diamine
CID 125480014
3-methyl-3-naphthalen-1-ylbutanoic acid
CID 79020311
(2R)-2-(methylamino)-2-naphthalen-1-ylpropanoic acid
CID 67197757

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride?
The IUPAC name of 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride (CID 138400958) is 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride?
The canonical SMILES for 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride is CCN(CC)CCC(C(=O)O)(c1cccc2ccccc12)C(C)C.Cl.
What is the InChIKey of 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride?
The InChIKey is JVKIKFSOROSXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2.ClH/c1-5-22(6-2)15-14-21(16(3)4,20(23)24)19-13-9-11-17-10-7-8-12-18(17)19;/h7-13,16H,5-6,14-15H2,1-4H3,(H,23,24);1H.
What are the key properties of 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride?
2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride has a molecular weight of 363.93 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl]-3-methyl-2-naphthalen-1-ylbutanoic acid;hydrochloride is sourced from PubChem (CID 138400958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).