N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride

C19H24ClNO2 — CID 22007036

IUPACN-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride
SMILESCCCC(Cc1ccc2c(c1)OCO2)Nc1ccc(C)cc1.Cl
InChIInChI=1S/C19H23NO2.ClH/c1-3-4-17(20-16-8-5-14(2)6-9-16)11-15-7-10-18-19(12-15)22-13-21-18;/h5-10,12,17,20H,3-4,11,13H2,1-2H3;1H
InChIKeyYKDRQFVYDRDQKU-UHFFFAOYSA-N
MW333.86 g/mol
LogP4.97
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride

N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride (PubChem CID 22007036) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride
PubChem CID22007036
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride
SMILESCCCC(Cc1ccc2c(c1)OCO2)Nc1ccc(C)cc1.Cl
InChIInChI=1S/C19H23NO2.ClH/c1-3-4-17(20-16-8-5-14(2)6-9-16)11-15-7-10-18-19(12-15)22-13-21-18;/h5-10,12,17,20H,3-4,11,13H2,1-2H3;1H
InChIKeyYKDRQFVYDRDQKU-UHFFFAOYSA-N
XLogP4.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
CID 92865487
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
1-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]piperidine
CID 176959544
1-(1,3-benzodioxol-5-yl)-N-(1,2,2,2-tetradeuterioethyl)butan-2-amine
CID 171439698
4-methyl-N-[1-(4-methylphenyl)butan-2-yl]aniline
CID 164667835
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride (CID 22007036) is N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride is CCCC(Cc1ccc2c(c1)OCO2)Nc1ccc(C)cc1.Cl.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride?
The InChIKey is YKDRQFVYDRDQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2.ClH/c1-3-4-17(20-16-8-5-14(2)6-9-16)11-15-7-10-18-19(12-15)22-13-21-18;/h5-10,12,17,20H,3-4,11,13H2,1-2H3;1H.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride?
N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride has a molecular weight of 333.86 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)pentan-2-yl]-4-methylaniline;hydrochloride is sourced from PubChem (CID 22007036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).