N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline

C16H17NO2 — CID 43196497

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO2/c1-11-3-6-14(7-4-11)17-12(2)13-5-8-15-16(9-13)19-10-18-15/h3-9,12,17H,10H2,1-2H3
InChIKeyDHWQDORXNZGUGZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.90
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline (PubChem CID 43196497) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
PubChem CID43196497
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H17NO2/c1-11-3-6-14(7-4-11)17-12(2)13-5-8-15-16(9-13)19-10-18-15/h3-9,12,17H,10H2,1-2H3
InChIKeyDHWQDORXNZGUGZ-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
CID 99776834
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
CID 43122776
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline (CID 43196497) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline is Cc1ccc(NC(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline?
The InChIKey is DHWQDORXNZGUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11-3-6-14(7-4-11)17-12(2)13-5-8-15-16(9-13)19-10-18-15/h3-9,12,17H,10H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline has a molecular weight of 255.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 43196497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).