N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine

C18H20ClNO2 — CID 131882800

IUPACN-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@@H]1Oc2ccc(Cl)cc2[C@H](c2ccccc2)O1
InChIInChI=1S/C18H20ClNO2/c1-12(2)20-11-17-21-16-9-8-14(19)10-15(16)18(22-17)13-6-4-3-5-7-13/h3-10,12,17-18,20H,11H2,1-2H3/t17-,18+/m1/s1
InChIKeyIUNIZMFEVHJJKL-MSOLQXFVSA-N
MW317.82 g/mol
LogP4.16
Rot. Bonds4

About N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine

N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine (PubChem CID 131882800) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
PubChem CID131882800
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC NameN-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine
SMILESCC(C)NC[C@@H]1Oc2ccc(Cl)cc2[C@H](c2ccccc2)O1
InChIInChI=1S/C18H20ClNO2/c1-12(2)20-11-17-21-16-9-8-14(19)10-15(16)18(22-17)13-6-4-3-5-7-13/h3-10,12,17-18,20H,11H2,1-2H3/t17-,18+/m1/s1
InChIKeyIUNIZMFEVHJJKL-MSOLQXFVSA-N
XLogP4.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine (CID 131882800) is N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine is CC(C)NC[C@@H]1Oc2ccc(Cl)cc2[C@H](c2ccccc2)O1.
What is the InChIKey of N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
The InChIKey is IUNIZMFEVHJJKL-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-12(2)20-11-17-21-16-9-8-14(19)10-15(16)18(22-17)13-6-4-3-5-7-13/h3-10,12,17-18,20H,11H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine?
N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine has a molecular weight of 317.82 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 131882800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).