1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine

C14H19BrN2O2 — CID 65385023

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
SMILESNCC(NCC1CC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H19BrN2O2/c15-11-5-10(6-13-14(11)19-4-3-18-13)12(7-16)17-8-9-1-2-9/h5-6,9,12,17H,1-4,7-8,16H2
InChIKeyFITTWDNKQFAVJB-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.22
Rot. Bonds5

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine (PubChem CID 65385023) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
PubChem CID65385023
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
SMILESNCC(NCC1CC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H19BrN2O2/c15-11-5-10(6-13-14(11)19-4-3-18-13)12(7-16)17-8-9-1-2-9/h5-6,9,12,17H,1-4,7-8,16H2
InChIKeyFITTWDNKQFAVJB-UHFFFAOYSA-N
XLogP2.22
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
CID 115406223
N-(cyclopropylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine
CID 65384605
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 83017196
2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
CID 65382339
N-(cyclopropylmethyl)-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 65385030
N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 65385061
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine
CID 114544588
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265586
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-1-ol
CID 79415932

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine (CID 65385023) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine is NCC(NCC1CC1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine?
The InChIKey is FITTWDNKQFAVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-11-5-10(6-13-14(11)19-4-3-18-13)12(7-16)17-8-9-1-2-9/h5-6,9,12,17H,1-4,7-8,16H2.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine has a molecular weight of 327.22 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 65385023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).