6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine

C9H12ClNO — CID 142969690

IUPAC6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC=C(OC)CC(Cl)=C1
InChIInChI=1S/C9H12ClNO/c1-11-8-3-4-9(12-2)6-7(10)5-8/h3-5,11H,6H2,1-2H3
InChIKeyLSXJHKSAJRWEGC-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.15
Rot. Bonds2

About 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine

6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 142969690) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID142969690
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC=C(OC)CC(Cl)=C1
InChIInChI=1S/C9H12ClNO/c1-11-8-3-4-9(12-2)6-7(10)5-8/h3-5,11H,6H2,1-2H3
InChIKeyLSXJHKSAJRWEGC-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-chloro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
CID 134365721
N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine
CID 143108121
(2Z,4E)-5-chloro-2-methoxy-N-methylhepta-2,4-dien-3-amine
CID 144906217

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine (CID 142969690) is 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine is CNC1=CC=C(OC)CC(Cl)=C1.
What is the InChIKey of 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is LSXJHKSAJRWEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-11-8-3-4-9(12-2)6-7(10)5-8/h3-5,11H,6H2,1-2H3.
What are the key properties of 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine?
6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-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 6-chloro-4-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 142969690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).