1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol

C19H21NO — CID 86125608

IUPAC1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol
SMILESNCCCC12CCC(c3ccccc31)c1ccc(O)cc12
InChIInChI=1S/C19H21NO/c20-11-3-9-19-10-8-14(15-4-1-2-5-17(15)19)16-7-6-13(21)12-18(16)19/h1-2,4-7,12,14,21H,3,8-11,20H2
InChIKeyWWYZVWYJIOGFAU-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.66
Rot. Bonds3

About 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol

1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol (PubChem CID 86125608) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol.

Molecular Properties

Compound Name1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol
PubChem CID86125608
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol
SMILESNCCCC12CCC(c3ccccc31)c1ccc(O)cc12
InChIInChI=1S/C19H21NO/c20-11-3-9-19-10-8-14(15-4-1-2-5-17(15)19)16-7-6-13(21)12-18(16)19/h1-2,4-7,12,14,21H,3,8-11,20H2
InChIKeyWWYZVWYJIOGFAU-UHFFFAOYSA-N
XLogP3.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol?
The IUPAC name of 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol (CID 86125608) is 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol.
What is the SMILES notation for 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol?
The canonical SMILES for 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol is NCCCC12CCC(c3ccccc31)c1ccc(O)cc12.
What is the InChIKey of 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol?
The InChIKey is WWYZVWYJIOGFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c20-11-3-9-19-10-8-14(15-4-1-2-5-17(15)19)16-7-6-13(21)12-18(16)19/h1-2,4-7,12,14,21H,3,8-11,20H2.
What are the key properties of 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol?
1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol has a molecular weight of 279.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaen-4-ol is sourced from PubChem (CID 86125608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).