cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine

C14H20N2O — CID 178202974

IUPACcis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine
SMILESCN1CCOc2ccc([C@H]3[C@H](N)C3(C)C)cc21
InChIInChI=1S/C14H20N2O/c1-14(2)12(13(14)15)9-4-5-11-10(8-9)16(3)6-7-17-11/h4-5,8,12-13H,6-7,15H2,1-3H3/t12-,13-/m0/s1
InChIKeyPQPDNSJHKOAAKJ-STQMWFEESA-N
MW232.33 g/mol
LogP1.97
Rot. Bonds1

About cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine

cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine (PubChem CID 178202974) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine
PubChem CID178202974
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine
SMILESCN1CCOc2ccc([C@H]3[C@H](N)C3(C)C)cc21
InChIInChI=1S/C14H20N2O/c1-14(2)12(13(14)15)9-4-5-11-10(8-9)16(3)6-7-17-11/h4-5,8,12-13H,6-7,15H2,1-3H3/t12-,13-/m0/s1
InChIKeyPQPDNSJHKOAAKJ-STQMWFEESA-N
XLogP1.97
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine (CID 178202974) is cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine is CN1CCOc2ccc([C@H]3[C@H](N)C3(C)C)cc21.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine?
The InChIKey is PQPDNSJHKOAAKJ-STQMWFEESA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2)12(13(14)15)9-4-5-11-10(8-9)16(3)6-7-17-11/h4-5,8,12-13H,6-7,15H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine?
cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine has a molecular weight of 232.33 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)cyclopropan-1-amine is sourced from PubChem (CID 178202974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).