N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline

C16H16ClNO3 — CID 60935607

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
SMILESCCOc1ccc(Cl)cc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16ClNO3/c1-2-19-14-6-4-12(17)8-13(14)18-9-11-3-5-15-16(7-11)21-10-20-15/h3-8,18H,2,9-10H2,1H3
InChIKeyUVAWTRGFWMFFQI-UHFFFAOYSA-N
MW305.76 g/mol
LogP4.08
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline

N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline (PubChem CID 60935607) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
PubChem CID60935607
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
SMILESCCOc1ccc(Cl)cc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H16ClNO3/c1-2-19-14-6-4-12(17)8-13(14)18-9-11-3-5-15-16(7-11)21-10-20-15/h3-8,18H,2,9-10H2,1H3
InChIKeyUVAWTRGFWMFFQI-UHFFFAOYSA-N
XLogP4.08
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
CID 7201411
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-ethoxyaniline
CID 106816634
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-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
5-chloro-2-ethoxy-N-[(3-fluorophenyl)methyl]aniline
CID 54865430
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
3-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865545
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-2-ethoxyaniline
CID 114842110
1-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17291869
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
CID 6458347
4-[(5-chloro-2-methoxyanilino)methyl]-2-ethoxyphenol
CID 28514732

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline (CID 60935607) is N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline is CCOc1ccc(Cl)cc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline?
The InChIKey is UVAWTRGFWMFFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-2-19-14-6-4-12(17)8-13(14)18-9-11-3-5-15-16(7-11)21-10-20-15/h3-8,18H,2,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline?
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline has a molecular weight of 305.76 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline is sourced from PubChem (CID 60935607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).