4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine

C11H16ClNO — CID 143995125

IUPAC4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine
SMILESCCCNC1=CCC(Cl)=CC=C1OC
InChIInChI=1S/C11H16ClNO/c1-3-8-13-10-6-4-9(12)5-7-11(10)14-2/h5-7,13H,3-4,8H2,1-2H3
InChIKeyUBASKLPUSZWWTB-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.93
Rot. Bonds4

About 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine

4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143995125) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine
PubChem CID143995125
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine
SMILESCCCNC1=CCC(Cl)=CC=C1OC
InChIInChI=1S/C11H16ClNO/c1-3-8-13-10-6-4-9(12)5-7-11(10)14-2/h5-7,13H,3-4,8H2,1-2H3
InChIKeyUBASKLPUSZWWTB-UHFFFAOYSA-N
XLogP2.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine (CID 143995125) is 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine is CCCNC1=CCC(Cl)=CC=C1OC.
What is the InChIKey of 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is UBASKLPUSZWWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-3-8-13-10-6-4-9(12)5-7-11(10)14-2/h5-7,13H,3-4,8H2,1-2H3.
What are the key properties of 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine?
4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 213.71 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-methoxy-N-propylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143995125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).