(4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C17H22Cl2N2O — CID 16721119

IUPAC(4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIInChI=1S/C17H22Cl2N2O/c1-16(2)6-11-7-17(3,8-16)9-21(11)15(22)10-4-12(18)14(20)13(19)5-10/h4-5,11H,6-9,20H2,1-3H3
InChIKeyXLNHYIWMMCYKBW-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.62
Rot. Bonds1

About (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

(4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 16721119) has the molecular formula C17H22Cl2N2O and a molecular weight of 341.28 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID16721119
Molecular FormulaC17H22Cl2N2O
Molecular Weight341.28 g/mol
Exact Mass340.11
IUPAC Name(4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIInChI=1S/C17H22Cl2N2O/c1-16(2)6-11-7-17(3,8-16)9-21(11)15(22)10-4-12(18)14(20)13(19)5-10/h4-5,11H,6-9,20H2,1-3H3
InChIKeyXLNHYIWMMCYKBW-UHFFFAOYSA-N
XLogP4.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 16721119) is (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1.
What is the InChIKey of (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is XLNHYIWMMCYKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O/c1-16(2)6-11-7-17(3,8-16)9-21(11)15(22)10-4-12(18)14(20)13(19)5-10/h4-5,11H,6-9,20H2,1-3H3.
What are the key properties of (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 341.28 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dichlorophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 16721119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).