4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde

C31H30N2O5 — CID 137451014

IUPAC4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde
SMILESO=Cc1ccc(CNCCc2ccc3c(c2)OCO3)c2c(CNCCc3ccc4c(c3)OCO4)cccc12
InChIInChI=1S/C31H30N2O5/c34-18-25-7-6-24(17-33-13-11-22-5-9-28-30(15-22)38-20-36-28)31-23(2-1-3-26(25)31)16-32-12-10-21-4-8-27-29(14-21)37-19-35-27/h1-9,14-15,18,32-33H,10-13,16-17,19-20H2
InChIKeyFQYPZBXVCKLBKC-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.77
Rot. Bonds11

About 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde

4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde (PubChem CID 137451014) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde
PubChem CID137451014
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde
SMILESO=Cc1ccc(CNCCc2ccc3c(c2)OCO3)c2c(CNCCc3ccc4c(c3)OCO4)cccc12
InChIInChI=1S/C31H30N2O5/c34-18-25-7-6-24(17-33-13-11-22-5-9-28-30(15-22)38-20-36-28)31-23(2-1-3-26(25)31)16-32-12-10-21-4-8-27-29(14-21)37-19-35-27/h1-9,14-15,18,32-33H,10-13,16-17,19-20H2
InChIKeyFQYPZBXVCKLBKC-UHFFFAOYSA-N
XLogP4.77
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[[4-(cyclopropylmethyl)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 163455677
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251
2-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]ethanamine;oxalic acid
CID 126468857
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethyl-6-methylphenyl)ethanamine
CID 143140625
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylphenyl)ethanamine
CID 112722432
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826

Frequently Asked Questions

What is the IUPAC name of 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde?
The IUPAC name of 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde (CID 137451014) is 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde?
The canonical SMILES for 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde is O=Cc1ccc(CNCCc2ccc3c(c2)OCO3)c2c(CNCCc3ccc4c(c3)OCO4)cccc12.
What is the InChIKey of 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde?
The InChIKey is FQYPZBXVCKLBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c34-18-25-7-6-24(17-33-13-11-22-5-9-28-30(15-22)38-20-36-28)31-23(2-1-3-26(25)31)16-32-12-10-21-4-8-27-29(14-21)37-19-35-27/h1-9,14-15,18,32-33H,10-13,16-17,19-20H2.
What are the key properties of 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde?
4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde has a molecular weight of 510.59 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 137451014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).