1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride

C17H18Cl3NO3 — CID 17157852

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCCOc1c(Cl)cc(CNCc2ccc3c(c2)OCO3)cc1Cl.Cl
InChIInChI=1S/C17H17Cl2NO3.ClH/c1-2-21-17-13(18)5-12(6-14(17)19)9-20-8-11-3-4-15-16(7-11)23-10-22-15;/h3-7,20H,2,8-10H2,1H3;1H
InChIKeyJZLDHOQKYPSJKR-UHFFFAOYSA-N
MW390.69 g/mol
LogP4.83
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride (PubChem CID 17157852) has the molecular formula C17H18Cl3NO3 and a molecular weight of 390.69 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
PubChem CID17157852
Molecular FormulaC17H18Cl3NO3
Molecular Weight390.69 g/mol
Exact Mass389.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
SMILESCCOc1c(Cl)cc(CNCc2ccc3c(c2)OCO3)cc1Cl.Cl
InChIInChI=1S/C17H17Cl2NO3.ClH/c1-2-21-17-13(18)5-12(6-14(17)19)9-20-8-11-3-4-15-16(7-11)23-10-22-15;/h3-7,20H,2,8-10H2,1H3;1H
InChIKeyJZLDHOQKYPSJKR-UHFFFAOYSA-N
XLogP4.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.69
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
CID 6458347
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17291878
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
CID 17212477
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4714600
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17291869
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]methanamine
CID 66531218
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride (CID 17157852) is 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride is CCOc1c(Cl)cc(CNCc2ccc3c(c2)OCO3)cc1Cl.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride?
The InChIKey is JZLDHOQKYPSJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.ClH/c1-2-21-17-13(18)5-12(6-14(17)19)9-20-8-11-3-4-15-16(7-11)23-10-22-15;/h3-7,20H,2,8-10H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride has a molecular weight of 390.69 g/mol, XLogP of 4.83, 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-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 17157852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).