N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C16H18ClNO3 — CID 115466185

IUPACN-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCOc1cc(Cl)c(NC2CCCc3occc32)cc1OC
InChIInChI=1S/C16H18ClNO3/c1-19-15-8-11(17)13(9-16(15)20-2)18-12-4-3-5-14-10(12)6-7-21-14/h6-9,12,18H,3-5H2,1-2H3
InChIKeyAUGPBRSVCQBEBE-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.44
Rot. Bonds4

About N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 115466185) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID115466185
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC NameN-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCOc1cc(Cl)c(NC2CCCc3occc32)cc1OC
InChIInChI=1S/C16H18ClNO3/c1-19-15-8-11(17)13(9-16(15)20-2)18-12-4-3-5-14-10(12)6-7-21-14/h6-9,12,18H,3-5H2,1-2H3
InChIKeyAUGPBRSVCQBEBE-UHFFFAOYSA-N
XLogP4.44
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 115466185) is N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is COc1cc(Cl)c(NC2CCCc3occc32)cc1OC.
What is the InChIKey of N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is AUGPBRSVCQBEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-19-15-8-11(17)13(9-16(15)20-2)18-12-4-3-5-14-10(12)6-7-21-14/h6-9,12,18H,3-5H2,1-2H3.
What are the key properties of N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 307.78 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 115466185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).