4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline

C16H16ClNO3 — CID 60792939

IUPAC4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)cc2)cc2c1OCCO2
InChIInChI=1S/C16H16ClNO3/c1-19-14-8-11(9-15-16(14)21-7-6-20-15)10-18-13-4-2-12(17)3-5-13/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyDSMOEBHMLAHKIF-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.73
Rot. Bonds4

About 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline

4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline (PubChem CID 60792939) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
PubChem CID60792939
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
SMILESCOc1cc(CNc2ccc(Cl)cc2)cc2c1OCCO2
InChIInChI=1S/C16H16ClNO3/c1-19-14-8-11(9-15-16(14)21-7-6-20-15)10-18-13-4-2-12(17)3-5-13/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyDSMOEBHMLAHKIF-UHFFFAOYSA-N
XLogP3.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60615872
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline
CID 115585072
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
1-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 32669709
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 41117256
2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
CID 115635519
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838369
2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
CID 104819771

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline (CID 60792939) is 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline is COc1cc(CNc2ccc(Cl)cc2)cc2c1OCCO2.
What is the InChIKey of 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
The InChIKey is DSMOEBHMLAHKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-19-14-8-11(9-15-16(14)21-7-6-20-15)10-18-13-4-2-12(17)3-5-13/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline?
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline has a molecular weight of 305.76 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline is sourced from PubChem (CID 60792939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).