2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol

C19H21ClN2O — CID 45482016

IUPAC2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCO)c3C(C1)C2
InChIInChI=1S/C19H21ClN2O/c1-11-6-12-8-13(7-11)18-17(9-12)22-16-10-14(20)2-3-15(16)19(18)21-4-5-23/h2-3,6,10,12-13,23H,4-5,7-9H2,1H3,(H,21,22)
InChIKeyDYEVLJICQPJCQW-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.29
Rot. Bonds3

About 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol

2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol (PubChem CID 45482016) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol
PubChem CID45482016
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol
SMILESCC1=CC2Cc3nc4cc(Cl)ccc4c(NCCO)c3C(C1)C2
InChIInChI=1S/C19H21ClN2O/c1-11-6-12-8-13(7-11)18-17(9-12)22-16-10-14(20)2-3-15(16)19(18)21-4-5-23/h2-3,6,10,12-13,23H,4-5,7-9H2,1H3,(H,21,22)
InChIKeyDYEVLJICQPJCQW-UHFFFAOYSA-N
XLogP4.29
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol?
The IUPAC name of 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol (CID 45482016) is 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol.
What is the SMILES notation for 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol?
The canonical SMILES for 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol is CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCO)c3C(C1)C2.
What is the InChIKey of 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol?
The InChIKey is DYEVLJICQPJCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-11-6-12-8-13(7-11)18-17(9-12)22-16-10-14(20)2-3-15(16)19(18)21-4-5-23/h2-3,6,10,12-13,23H,4-5,7-9H2,1H3,(H,21,22).
What are the key properties of 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol?
2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol has a molecular weight of 328.84 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-15-methyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-yl)amino]ethanol is sourced from PubChem (CID 45482016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).