(3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine

C8H9ClN2O — CID 55293145

IUPAC(3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine
SMILESNc1ccc2c(c1Cl)OC[C@H]2N
InChIInChI=1S/C8H9ClN2O/c9-7-5(10)2-1-4-6(11)3-12-8(4)7/h1-2,6H,3,10-11H2/t6-/m1/s1
InChIKeyHSKYJJYQURLHQK-ZCFIWIBFSA-N
MW184.63 g/mol
LogP1.31
Rot. Bonds

About (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine

(3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine (PubChem CID 55293145) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine.

Molecular Properties

Compound Name(3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine
PubChem CID55293145
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name(3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine
SMILESNc1ccc2c(c1Cl)OC[C@H]2N
InChIInChI=1S/C8H9ClN2O/c9-7-5(10)2-1-4-6(11)3-12-8(4)7/h1-2,6H,3,10-11H2/t6-/m1/s1
InChIKeyHSKYJJYQURLHQK-ZCFIWIBFSA-N
XLogP1.31
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine?
The IUPAC name of (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine (CID 55293145) is (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine.
What is the SMILES notation for (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine?
The canonical SMILES for (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine is Nc1ccc2c(c1Cl)OC[C@H]2N.
What is the InChIKey of (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine?
The InChIKey is HSKYJJYQURLHQK-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-7-5(10)2-1-4-6(11)3-12-8(4)7/h1-2,6H,3,10-11H2/t6-/m1/s1.
What are the key properties of (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine?
(3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine has a molecular weight of 184.63 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-2,3-dihydro-1-benzofuran-3,6-diamine is sourced from PubChem (CID 55293145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).