2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine

C9H12ClNO — CID 134365721

IUPAC2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCNC1=C(Cl)CC=CC(OC)=C1
InChIInChI=1S/C9H12ClNO/c1-11-9-6-7(12-2)4-3-5-8(9)10/h3-4,6,11H,5H2,1-2H3
InChIKeyBMXSKCYSMSMNTO-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.15
Rot. Bonds2

About 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine

2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 134365721) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID134365721
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCNC1=C(Cl)CC=CC(OC)=C1
InChIInChI=1S/C9H12ClNO/c1-11-9-6-7(12-2)4-3-5-8(9)10/h3-4,6,11H,5H2,1-2H3
InChIKeyBMXSKCYSMSMNTO-UHFFFAOYSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
CID 134365758
5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine
CID 134365783
4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
CID 142969724
6-methoxy-N-methylcyclohepta-1,2,4,6-tetraen-1-amine
CID 89983569
6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
CID 142969690
3,6-dihydro-2H-cyclohepta[d][1,3]oxazole;ethane
CID 143229970
3-methoxy-N-methylcyclohepta-1,3,5-trien-1-amine
CID 143303197
2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine
CID 143385204
4-methoxy-N-methylcyclohepta-2,4,6-trien-1-amine
CID 143509641
6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
CID 145660944
4-methoxy-N,1-dimethylcyclohepta-2,4,6-trien-1-amine
CID 164181589
4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine
CID 143995125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine (CID 134365721) is 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine is CNC1=C(Cl)CC=CC(OC)=C1.
What is the InChIKey of 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is BMXSKCYSMSMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-11-9-6-7(12-2)4-3-5-8(9)10/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine?
2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 185.65 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 134365721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).