N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride

C16H18ClNO3 — CID 169103310

IUPACN-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride
SMILESCl.c1ccc(NCCCOc2cccc3c2OCO3)cc1
InChIInChI=1S/C16H17NO3.ClH/c1-2-6-13(7-3-1)17-10-5-11-18-14-8-4-9-15-16(14)20-12-19-15;/h1-4,6-9,17H,5,10-12H2;1H
InChIKeyPBZQXSAPSTURJG-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.72
Rot. Bonds6

About N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride

N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride (PubChem CID 169103310) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride
PubChem CID169103310
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC NameN-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride
SMILESCl.c1ccc(NCCCOc2cccc3c2OCO3)cc1
InChIInChI=1S/C16H17NO3.ClH/c1-2-6-13(7-3-1)17-10-5-11-18-14-8-4-9-15-16(14)20-12-19-15;/h1-4,6-9,17H,5,10-12H2;1H
InChIKeyPBZQXSAPSTURJG-UHFFFAOYSA-N
XLogP3.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,3-benzodioxol-4-yloxy)propyl]-2,3-dihydro-1H-inden-2-amine
CID 23373762
N-[2-(1,3-benzodioxol-4-yloxy)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 23373810
4-phenylmethoxy-1,3-benzodioxole
CID 14180566
3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
CID 59144851
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
N-[3-(2,3-difluorophenoxy)propyl]aniline
CID 55143618
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
4-(2-butan-2-yloxyethoxy)-1,3-benzodioxole
CID 22974648
N-[2-(2-chlorophenoxy)ethyl]aniline
CID 19079516
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
4-(2-prop-2-enoxyphenyl)-1,3-benzodioxole
CID 91017639

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride?
The IUPAC name of N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride (CID 169103310) is N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride.
What is the SMILES notation for N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride?
The canonical SMILES for N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride is Cl.c1ccc(NCCCOc2cccc3c2OCO3)cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride?
The InChIKey is PBZQXSAPSTURJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c1-2-6-13(7-3-1)17-10-5-11-18-14-8-4-9-15-16(14)20-12-19-15;/h1-4,6-9,17H,5,10-12H2;1H.
What are the key properties of N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride?
N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-4-yloxy)propyl]aniline;hydrochloride is sourced from PubChem (CID 169103310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).