[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate

C22H22ClNO2 — CID 11697064

IUPAC[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate
SMILESCN(C)CCC(OC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO2/c1-24(2)14-13-21(17-9-11-20(23)12-10-17)26-22(25)19-8-7-16-5-3-4-6-18(16)15-19/h3-12,15,21H,13-14H2,1-2H3
InChIKeyNHZQSQXKZNYYSW-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.34
Rot. Bonds6

About [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate

[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate (PubChem CID 11697064) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate
PubChem CID11697064
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate
SMILESCN(C)CCC(OC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClNO2/c1-24(2)14-13-21(17-9-11-20(23)12-10-17)26-22(25)19-8-7-16-5-3-4-6-18(16)15-19/h3-12,15,21H,13-14H2,1-2H3
InChIKeyNHZQSQXKZNYYSW-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]benzamide;hydrochloride
CID 45481577
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate;hydrochloride
CID 15983320
N-[(1S)-1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-naphthalen-2-ylbenzamide
CID 24953762
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1S)-3-(dimethylamino)-1-phenylpropyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2316835
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
[(2S,3S)-3-(anthracene-2-carbonyloxy)butan-2-yl] anthracene-2-carboxylate
CID 102128962
propanoyl naphthalene-2-carboxylate
CID 118192395
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
1,1,1-trifluoropropan-2-yl naphthalene-2-carboxylate
CID 118258856
[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium
CID 24833241

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate (CID 11697064) is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate is CN(C)CCC(OC(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
The InChIKey is NHZQSQXKZNYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-24(2)14-13-21(17-9-11-20(23)12-10-17)26-22(25)19-8-7-16-5-3-4-6-18(16)15-19/h3-12,15,21H,13-14H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate?
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate has a molecular weight of 367.88 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate is sourced from PubChem (CID 11697064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).