3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine

C12H18ClNO — CID 155402986

IUPAC3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC(Cl)=CCC=C1OCC(C)C
InChIInChI=1S/C12H18ClNO/c1-9(2)8-15-12-6-4-5-10(13)7-11(12)14-3/h5-7,9,14H,4,8H2,1-3H3
InChIKeyMIMMJJZHWOPESR-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.17
Rot. Bonds4

About 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine

3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine (PubChem CID 155402986) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine
PubChem CID155402986
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine
SMILESCNC1=CC(Cl)=CCC=C1OCC(C)C
InChIInChI=1S/C12H18ClNO/c1-9(2)8-15-12-6-4-5-10(13)7-11(12)14-3/h5-7,9,14H,4,8H2,1-3H3
InChIKeyMIMMJJZHWOPESR-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine (CID 155402986) is 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine is CNC1=CC(Cl)=CCC=C1OCC(C)C.
What is the InChIKey of 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine?
The InChIKey is MIMMJJZHWOPESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9(2)8-15-12-6-4-5-10(13)7-11(12)14-3/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine?
3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine has a molecular weight of 227.73 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-7-(2-methylpropoxy)cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 155402986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).