N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine

C21H28N2O2 — CID 23937724

IUPACN'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
SMILESCc1cc(C)c(CN(CCCN)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H28N2O2/c1-15-9-16(2)19(17(3)10-15)13-23(8-4-7-22)12-18-5-6-20-21(11-18)25-14-24-20/h5-6,9-11H,4,7-8,12-14,22H2,1-3H3
InChIKeyZIFWBYVREXPSSS-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.69
Rot. Bonds7

About N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine

N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine (PubChem CID 23937724) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
PubChem CID23937724
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
SMILESCc1cc(C)c(CN(CCCN)Cc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C21H28N2O2/c1-15-9-16(2)19(17(3)10-15)13-23(8-4-7-22)12-18-5-6-20-21(11-18)25-14-24-20/h5-6,9-11H,4,7-8,12-14,22H2,1-3H3
InChIKeyZIFWBYVREXPSSS-UHFFFAOYSA-N
XLogP3.69
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylpropyl)butan-1-amine
CID 140557778
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
N'-methyl-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine
CID 62543775
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,4,6-trimethylbenzenesulfonamide
CID 42723781
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134817
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
3-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-2,4-dihydro-1,3-benzoxazine
CID 866777
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
4-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 62445906
5-(1,3-benzodioxol-5-ylmethoxy)pentan-1-amine
CID 54966297

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine (CID 23937724) is N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine is Cc1cc(C)c(CN(CCCN)Cc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine?
The InChIKey is ZIFWBYVREXPSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-9-16(2)19(17(3)10-15)13-23(8-4-7-22)12-18-5-6-20-21(11-18)25-14-24-20/h5-6,9-11H,4,7-8,12-14,22H2,1-3H3.
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine?
N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine has a molecular weight of 340.47 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)-N'-[(2,4,6-trimethylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 23937724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).