1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride

C17H19BrClNO3 — CID 17291869

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCCOc1ccc(Br)cc1CNCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C17H18BrNO3.ClH/c1-2-20-15-6-4-14(18)8-13(15)10-19-9-12-3-5-16-17(7-12)22-11-21-16;/h3-8,19H,2,9-11H2,1H3;1H
InChIKeyIYXDTTCEJYMEMQ-UHFFFAOYSA-N
MW400.70 g/mol
LogP4.29
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride

1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride (PubChem CID 17291869) has the molecular formula C17H19BrClNO3 and a molecular weight of 400.70 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
PubChem CID17291869
Molecular FormulaC17H19BrClNO3
Molecular Weight400.70 g/mol
Exact Mass399.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCCOc1ccc(Br)cc1CNCc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C17H18BrNO3.ClH/c1-2-20-15-6-4-14(18)8-13(15)10-19-9-12-3-5-16-17(7-12)22-11-21-16;/h3-8,19H,2,9-11H2,1H3;1H
InChIKeyIYXDTTCEJYMEMQ-UHFFFAOYSA-N
XLogP4.29
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-ethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292192
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 2983714
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17291878
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 66533150
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine;hydrochloride
CID 6457831
5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline
CID 82153211
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
CID 6458347
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
CID 17212477

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride (CID 17291869) is 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride is CCOc1ccc(Br)cc1CNCc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride?
The InChIKey is IYXDTTCEJYMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3.ClH/c1-2-20-15-6-4-14(18)8-13(15)10-19-9-12-3-5-16-17(7-12)22-11-21-16;/h3-8,19H,2,9-11H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride has a molecular weight of 400.70 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 17291869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).