4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

C17H18N6O — CID 58801503

IUPAC4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2oc(-c3cccc(C(C)N)c3)nc2c2c1ncn2C
InChIInChI=1S/C17H18N6O/c1-9(18)10-5-4-6-11(7-10)16-21-13-14-12(20-8-23(14)3)15(19-2)22-17(13)24-16/h4-9H,18H2,1-3H3,(H,19,22)
InChIKeyCERWXAFHFANKDN-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.84
Rot. Bonds3

About 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine

4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (PubChem CID 58801503) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.

Molecular Properties

Compound Name4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
PubChem CID58801503
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine
SMILESCNc1nc2oc(-c3cccc(C(C)N)c3)nc2c2c1ncn2C
InChIInChI=1S/C17H18N6O/c1-9(18)10-5-4-6-11(7-10)16-21-13-14-12(20-8-23(14)3)15(19-2)22-17(13)24-16/h4-9H,18H2,1-3H3,(H,19,22)
InChIKeyCERWXAFHFANKDN-UHFFFAOYSA-N
XLogP2.84
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The IUPAC name of 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine (CID 58801503) is 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine.
What is the SMILES notation for 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The canonical SMILES for 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is CNc1nc2oc(-c3cccc(C(C)N)c3)nc2c2c1ncn2C.
What is the InChIKey of 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
The InChIKey is CERWXAFHFANKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-9(18)10-5-4-6-11(7-10)16-21-13-14-12(20-8-23(14)3)15(19-2)22-17(13)24-16/h4-9H,18H2,1-3H3,(H,19,22).
What are the key properties of 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine?
4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine has a molecular weight of 322.37 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-aminoethyl)phenyl]-N,12-dimethyl-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-8-amine is sourced from PubChem (CID 58801503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).