N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline

C16H17NO3 — CID 2853674

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-11-3-5-14(18-2)13(7-11)17-9-12-4-6-15-16(8-12)20-10-19-15/h3-8,17H,9-10H2,1-2H3
InChIKeyJTLUVLAFLJBUJL-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.34
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline

N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline (PubChem CID 2853674) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
PubChem CID2853674
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
SMILESCOc1ccc(C)cc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-11-3-5-14(18-2)13(7-11)17-9-12-4-6-15-16(8-12)20-10-19-15/h3-8,17H,9-10H2,1-2H3
InChIKeyJTLUVLAFLJBUJL-UHFFFAOYSA-N
XLogP3.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-5-methylaniline
CID 43804057
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109022810
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxy-5-methylanilino)ethanone
CID 109003969
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(2-methoxy-5-methylanilino)prop-2-enamide
CID 108841465
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-2-ethoxyaniline
CID 60935607
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
2-bromo-4-[(2-methoxy-5-methylanilino)methyl]phenol
CID 63046876
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylaniline
CID 43235477
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline (CID 2853674) is N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline is COc1ccc(C)cc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline?
The InChIKey is JTLUVLAFLJBUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-3-5-14(18-2)13(7-11)17-9-12-4-6-15-16(8-12)20-10-19-15/h3-8,17H,9-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline?
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline has a molecular weight of 271.32 g/mol, XLogP of 3.34, 4 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)-2-methoxy-5-methylaniline is sourced from PubChem (CID 2853674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).