(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine

C16H23NO2 — CID 103093646

IUPAC(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO2/c1-4-7-17-13(3)12(2)10-14-5-6-15-16(11-14)19-9-8-18-15/h5-6,10-11,13,17H,4,7-9H2,1-3H3/b12-10+
InChIKeyXZYYEABBCDCBRW-ZRDIBKRKSA-N
MW261.37 g/mol
LogP3.25
Rot. Bonds5

About (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine

(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 103093646) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
PubChem CID103093646
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H23NO2/c1-4-7-17-13(3)12(2)10-14-5-6-15-16(11-14)19-9-8-18-15/h5-6,10-11,13,17H,4,7-9H2,1-3H3/b12-10+
InChIKeyXZYYEABBCDCBRW-ZRDIBKRKSA-N
XLogP3.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-N-ethyl-3-methylbutan-1-amine
CID 79339071
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79337473
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79342677
2-(butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 82100587
[(E)-1,2-bis(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-tributylstannane
CID 170459764
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78778921
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-N-(2-methylpropyl)butan-1-amine
CID 79341702
6-[(E)-4-methyl-2-nitropent-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 55112423

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine (CID 103093646) is (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine is CCCNC(C)/C(C)=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is XZYYEABBCDCBRW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-7-17-13(3)12(2)10-14-5-6-15-16(11-14)19-9-8-18-15/h5-6,10-11,13,17H,4,7-9H2,1-3H3/b12-10+.
What are the key properties of (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine?
(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 261.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 103093646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).