1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine

C14H22N2O2 — CID 115200549

IUPAC1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine
SMILESCc1cc2c(cc1N(C)CCC(C)(C)N)OCO2
InChIInChI=1S/C14H22N2O2/c1-10-7-12-13(18-9-17-12)8-11(10)16(4)6-5-14(2,3)15/h7-8H,5-6,9,15H2,1-4H3
InChIKeyLRPJHZYRHYEKCZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds4

About 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine

1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine (PubChem CID 115200549) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine
PubChem CID115200549
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine
SMILESCc1cc2c(cc1N(C)CCC(C)(C)N)OCO2
InChIInChI=1S/C14H22N2O2/c1-10-7-12-13(18-9-17-12)8-11(10)16(4)6-5-14(2,3)15/h7-8H,5-6,9,15H2,1-4H3
InChIKeyLRPJHZYRHYEKCZ-UHFFFAOYSA-N
XLogP2.29
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.29
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

N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
CID 115214776
1-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115135785
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
1-N-(5-tert-butyl-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 115200470
1-N-(5-chloro-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 117028791
1-N-(4-bromo-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 117028807
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
CID 115119619
1-N,4-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116950251
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
CID 115232838
2-N-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 117039946
N,6-dimethyl-N-(morpholin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 115237589

Frequently Asked Questions

What is the IUPAC name of 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine?
The IUPAC name of 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine (CID 115200549) is 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine.
What is the SMILES notation for 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine?
The canonical SMILES for 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine is Cc1cc2c(cc1N(C)CCC(C)(C)N)OCO2.
What is the InChIKey of 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine?
The InChIKey is LRPJHZYRHYEKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-7-12-13(18-9-17-12)8-11(10)16(4)6-5-14(2,3)15/h7-8H,5-6,9,15H2,1-4H3.
What are the key properties of 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine?
1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine has a molecular weight of 250.34 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-dimethyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)butane-1,3-diamine is sourced from PubChem (CID 115200549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).