N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine

C16H16ClNO2 — CID 43583627

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
SMILESCC(NCc1cccc2c1OCO2)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO2/c1-11(13-6-2-3-7-14(13)17)18-9-12-5-4-8-15-16(12)20-10-19-15/h2-8,11,18H,9-10H2,1H3
InChIKeyTXZZTDHYZMLZDU-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.92
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine (PubChem CID 43583627) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
PubChem CID43583627
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
SMILESCC(NCc1cccc2c1OCO2)c1ccccc1Cl
InChIInChI=1S/C16H16ClNO2/c1-11(13-6-2-3-7-14(13)17)18-9-12-5-4-8-15-16(12)20-10-19-15/h2-8,11,18H,9-10H2,1H3
InChIKeyTXZZTDHYZMLZDU-UHFFFAOYSA-N
XLogP3.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
CID 63068178
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine
CID 94152295
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
CID 61212273
2-chloro-6-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103924012
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine (CID 43583627) is N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine is CC(NCc1cccc2c1OCO2)c1ccccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine?
The InChIKey is TXZZTDHYZMLZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11(13-6-2-3-7-14(13)17)18-9-12-5-4-8-15-16(12)20-10-19-15/h2-8,11,18H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine has a molecular weight of 289.76 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine is sourced from PubChem (CID 43583627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).