1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine

C26H29NO3 — CID 110185372

IUPAC1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
SMILESCC(Cc1ccc2c(c1)OCO2)NCCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H29NO3/c1-20(15-23-12-13-25-26(17-23)30-19-29-25)27-14-6-10-21-9-5-11-24(16-21)28-18-22-7-3-2-4-8-22/h2-5,7-9,11-13,16-17,20,27H,6,10,14-15,18-19H2,1H3
InChIKeyTXWWEAMKJNWRNY-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.15
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine

1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine (PubChem CID 110185372) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
PubChem CID110185372
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
SMILESCC(Cc1ccc2c(c1)OCO2)NCCCc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H29NO3/c1-20(15-23-12-13-25-26(17-23)30-19-29-25)27-14-6-10-21-9-5-11-24(16-21)28-18-22-7-3-2-4-8-22/h2-5,7-9,11-13,16-17,20,27H,6,10,14-15,18-19H2,1H3
InChIKeyTXWWEAMKJNWRNY-UHFFFAOYSA-N
XLogP5.15
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.15
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

1-(4-methoxyphenyl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine
CID 110185374
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
CID 146183968
1-(3-phenylmethoxyphenyl)-N-(1,2,2-trifluoroethyl)propan-2-amine
CID 175392263
5-[[3-[[3-(1,3-benzodioxol-5-ylmethoxy)phenyl]disulfanyl]phenoxy]methyl]-1,3-benzodioxole
CID 155776373

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine (CID 110185372) is 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine is CC(Cc1ccc2c(c1)OCO2)NCCCc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine?
The InChIKey is TXWWEAMKJNWRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-20(15-23-12-13-25-26(17-23)30-19-29-25)27-14-6-10-21-9-5-11-24(16-21)28-18-22-7-3-2-4-8-22/h2-5,7-9,11-13,16-17,20,27H,6,10,14-15,18-19H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine?
1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine has a molecular weight of 403.52 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[3-(3-phenylmethoxyphenyl)propyl]propan-2-amine is sourced from PubChem (CID 110185372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).