N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide

C17H20BrNO2 — CID 75531515

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
SMILESBr.CCc1ccc(CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2.BrH/c1-2-13-3-5-14(6-4-13)10-18-11-15-7-8-16-17(9-15)20-12-19-16;/h3-9,18H,2,10-12H2,1H3;1H
InChIKeyCMVIYHVONKHTMS-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.85
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide (PubChem CID 75531515) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
PubChem CID75531515
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
SMILESBr.CCc1ccc(CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO2.BrH/c1-2-13-3-5-14(6-4-13)10-18-11-15-7-8-16-17(9-15)20-12-19-16;/h3-9,18H,2,10-12H2,1H3;1H
InChIKeyCMVIYHVONKHTMS-UHFFFAOYSA-N
XLogP3.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide (CID 75531515) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide is Br.CCc1ccc(CNCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide?
The InChIKey is CMVIYHVONKHTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.BrH/c1-2-13-3-5-14(6-4-13)10-18-11-15-7-8-16-17(9-15)20-12-19-16;/h3-9,18H,2,10-12H2,1H3;1H.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide has a molecular weight of 350.26 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide is sourced from PubChem (CID 75531515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).