10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine

C21H16ClNO — CID 147259194

IUPAC10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine
SMILESCOc1ccc(Cl)cc1-c1c(N)c2ccccc2c2ccccc12
InChIInChI=1S/C21H16ClNO/c1-24-19-11-10-13(22)12-18(19)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)21(20)23/h2-12H,23H2,1H3
InChIKeyCOFMHVAJMRELST-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.90
Rot. Bonds2

About 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine

10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine (PubChem CID 147259194) has the molecular formula C21H16ClNO and a molecular weight of 333.82 g/mol. Its IUPAC name is 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine.

Molecular Properties

Compound Name10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine
PubChem CID147259194
Molecular FormulaC21H16ClNO
Molecular Weight333.82 g/mol
Exact Mass333.09
IUPAC Name10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine
SMILESCOc1ccc(Cl)cc1-c1c(N)c2ccccc2c2ccccc12
InChIInChI=1S/C21H16ClNO/c1-24-19-11-10-13(22)12-18(19)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)21(20)23/h2-12H,23H2,1H3
InChIKeyCOFMHVAJMRELST-UHFFFAOYSA-N
XLogP5.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine?
The IUPAC name of 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine (CID 147259194) is 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine.
What is the SMILES notation for 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine?
The canonical SMILES for 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine is COc1ccc(Cl)cc1-c1c(N)c2ccccc2c2ccccc12.
What is the InChIKey of 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine?
The InChIKey is COFMHVAJMRELST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO/c1-24-19-11-10-13(22)12-18(19)20-16-8-4-2-6-14(16)15-7-3-5-9-17(15)21(20)23/h2-12H,23H2,1H3.
What are the key properties of 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine?
10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine has a molecular weight of 333.82 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-chloro-2-methoxyphenyl)phenanthren-9-amine is sourced from PubChem (CID 147259194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).