[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine

C28H24N2O4 — CID 154597141

IUPAC[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
SMILESNCc1cc(-c2ccc(-c3ccc4c(c3)OCO4)c(CN)c2)ccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O4/c29-13-21-9-17(1-5-23(21)19-3-7-25-27(11-19)33-15-31-25)18-2-6-24(22(10-18)14-30)20-4-8-26-28(12-20)34-16-32-26/h1-12H,13-16,29-30H2
InChIKeyHBMOTCWHRMKVBU-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.06
Rot. Bonds5

About [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine

[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine (PubChem CID 154597141) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine.

Molecular Properties

Compound Name[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
PubChem CID154597141
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
SMILESNCc1cc(-c2ccc(-c3ccc4c(c3)OCO4)c(CN)c2)ccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O4/c29-13-21-9-17(1-5-23(21)19-3-7-25-27(11-19)33-15-31-25)18-2-6-24(22(10-18)14-30)20-4-8-26-28(12-20)34-16-32-26/h1-12H,13-16,29-30H2
InChIKeyHBMOTCWHRMKVBU-UHFFFAOYSA-N
XLogP5.06
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline
CID 139679587
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride
CID 172650755
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorophenyl]methanamine;hydrochloride
CID 172650769
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
5-(1,3-benzodioxol-5-yl)-2,3-dihydroinden-1-one
CID 11242192
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
CID 172650776
[6-(1,3-benzodioxol-5-yl)-2-methylpyrimidin-4-yl]methanamine
CID 116857624

Frequently Asked Questions

What is the IUPAC name of [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine?
The IUPAC name of [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine (CID 154597141) is [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine.
What is the SMILES notation for [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine?
The canonical SMILES for [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine is NCc1cc(-c2ccc(-c3ccc4c(c3)OCO4)c(CN)c2)ccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine?
The InChIKey is HBMOTCWHRMKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c29-13-21-9-17(1-5-23(21)19-3-7-25-27(11-19)33-15-31-25)18-2-6-24(22(10-18)14-30)20-4-8-26-28(12-20)34-16-32-26/h1-12H,13-16,29-30H2.
What are the key properties of [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine?
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine has a molecular weight of 452.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine is sourced from PubChem (CID 154597141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).