N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine

C13H20N2O2 — CID 115198438

IUPACN',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
SMILESCc1cc2c(cc1N(C)CC(C)CN)OCO2
InChIInChI=1S/C13H20N2O2/c1-9(6-14)7-15(3)11-5-13-12(4-10(11)2)16-8-17-13/h4-5,9H,6-8,14H2,1-3H3
InChIKeyKZGIFIGOSMBYFO-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.75
Rot. Bonds4

About N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine

N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine (PubChem CID 115198438) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
PubChem CID115198438
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
SMILESCc1cc2c(cc1N(C)CC(C)CN)OCO2
InChIInChI=1S/C13H20N2O2/c1-9(6-14)7-15(3)11-5-13-12(4-10(11)2)16-8-17-13/h4-5,9H,6-8,14H2,1-3H3
InChIKeyKZGIFIGOSMBYFO-UHFFFAOYSA-N
XLogP1.75
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
CID 115119619
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
1-N-methyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115196418
N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
CID 115214776
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine
CID 115200549
2-methyl-N'-(6-methyl-1,3-benzodioxol-5-yl)butane-1,4-diamine
CID 115203011
3-amino-2-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)propanamide
CID 115180466
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115219345
2-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 116924968

Frequently Asked Questions

What is the IUPAC name of N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The IUPAC name of N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine (CID 115198438) is N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine.
What is the SMILES notation for N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The canonical SMILES for N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine is Cc1cc2c(cc1N(C)CC(C)CN)OCO2.
What is the InChIKey of N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
The InChIKey is KZGIFIGOSMBYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(6-14)7-15(3)11-5-13-12(4-10(11)2)16-8-17-13/h4-5,9H,6-8,14H2,1-3H3.
What are the key properties of N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine?
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine has a molecular weight of 236.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine is sourced from PubChem (CID 115198438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).