1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine

C14H22N2O2 — CID 116950084

IUPAC1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
SMILESCNC(CC(C)(C)CN)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N2O2/c1-14(2,8-15)7-11(16-3)10-4-5-12-13(6-10)18-9-17-12/h4-6,11,16H,7-9,15H2,1-3H3
InChIKeyFLYDTCSYWQOWKQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.05
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine

1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine (PubChem CID 116950084) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
PubChem CID116950084
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
SMILESCNC(CC(C)(C)CN)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H22N2O2/c1-14(2,8-15)7-11(16-3)10-4-5-12-13(6-10)18-9-17-12/h4-6,11,16H,7-9,15H2,1-3H3
InChIKeyFLYDTCSYWQOWKQ-UHFFFAOYSA-N
XLogP2.05
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
N,3,3-trimethyl-1-(4-propan-2-ylphenyl)butane-1,4-diamine
CID 116950062
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386
N,3,3-trimethyl-1-(4-propylphenyl)butane-1,4-diamine
CID 116950082
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912624
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine (CID 116950084) is 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine is CNC(CC(C)(C)CN)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine?
The InChIKey is FLYDTCSYWQOWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,8-15)7-11(16-3)10-4-5-12-13(6-10)18-9-17-12/h4-6,11,16H,7-9,15H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine?
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine has a molecular weight of 250.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine is sourced from PubChem (CID 116950084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).