3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane

C15H23ClN2 — CID 156721938

IUPAC3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane
SMILESCC.Cc1c(Cl)cc(N)cc1C12CC1CN(C)C2
InChIInChI=1S/C13H17ClN2.C2H6/c1-8-11(3-10(15)4-12(8)14)13-5-9(13)6-16(2)7-13;1-2/h3-4,9H,5-7,15H2,1-2H3;1-2H3
InChIKeyOLSILZWMBQURDJ-UHFFFAOYSA-N
MW266.82 g/mol
LogP3.46
Rot. Bonds1

About 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane

3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane (PubChem CID 156721938) has the molecular formula C15H23ClN2 and a molecular weight of 266.82 g/mol. Its IUPAC name is 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane.

Molecular Properties

Compound Name3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane
PubChem CID156721938
Molecular FormulaC15H23ClN2
Molecular Weight266.82 g/mol
Exact Mass266.15
IUPAC Name3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane
SMILESCC.Cc1c(Cl)cc(N)cc1C12CC1CN(C)C2
InChIInChI=1S/C13H17ClN2.C2H6/c1-8-11(3-10(15)4-12(8)14)13-5-9(13)6-16(2)7-13;1-2/h3-4,9H,5-7,15H2,1-2H3;1-2H3
InChIKeyOLSILZWMBQURDJ-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.82
LogP ≤ 53.46
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 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane?
The IUPAC name of 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane (CID 156721938) is 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane.
What is the SMILES notation for 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane?
The canonical SMILES for 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane is CC.Cc1c(Cl)cc(N)cc1C12CC1CN(C)C2.
What is the InChIKey of 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane?
The InChIKey is OLSILZWMBQURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2.C2H6/c1-8-11(3-10(15)4-12(8)14)13-5-9(13)6-16(2)7-13;1-2/h3-4,9H,5-7,15H2,1-2H3;1-2H3.
What are the key properties of 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane?
3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane has a molecular weight of 266.82 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-5-(3-methyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;ethane is sourced from PubChem (CID 156721938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).