7-chloro-4-phenylmethoxyphenanthren-3-amine

C21H16ClNO — CID 145261261

IUPAC7-chloro-4-phenylmethoxyphenanthren-3-amine
SMILESNc1ccc2ccc3cc(Cl)ccc3c2c1OCc1ccccc1
InChIInChI=1S/C21H16ClNO/c22-17-9-10-18-16(12-17)7-6-15-8-11-19(23)21(20(15)18)24-13-14-4-2-1-3-5-14/h1-12H,13,23H2
InChIKeyQFGBTEVBIFSXQB-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.81
Rot. Bonds3

About 7-chloro-4-phenylmethoxyphenanthren-3-amine

7-chloro-4-phenylmethoxyphenanthren-3-amine (PubChem CID 145261261) has the molecular formula C21H16ClNO and a molecular weight of 333.82 g/mol. Its IUPAC name is 7-chloro-4-phenylmethoxyphenanthren-3-amine.

Molecular Properties

Compound Name7-chloro-4-phenylmethoxyphenanthren-3-amine
PubChem CID145261261
Molecular FormulaC21H16ClNO
Molecular Weight333.82 g/mol
Exact Mass333.09
IUPAC Name7-chloro-4-phenylmethoxyphenanthren-3-amine
SMILESNc1ccc2ccc3cc(Cl)ccc3c2c1OCc1ccccc1
InChIInChI=1S/C21H16ClNO/c22-17-9-10-18-16(12-17)7-6-15-8-11-19(23)21(20(15)18)24-13-14-4-2-1-3-5-14/h1-12H,13,23H2
InChIKeyQFGBTEVBIFSXQB-UHFFFAOYSA-N
XLogP5.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.81
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 7-chloro-4-phenylmethoxyphenanthren-3-amine?
The IUPAC name of 7-chloro-4-phenylmethoxyphenanthren-3-amine (CID 145261261) is 7-chloro-4-phenylmethoxyphenanthren-3-amine.
What is the SMILES notation for 7-chloro-4-phenylmethoxyphenanthren-3-amine?
The canonical SMILES for 7-chloro-4-phenylmethoxyphenanthren-3-amine is Nc1ccc2ccc3cc(Cl)ccc3c2c1OCc1ccccc1.
What is the InChIKey of 7-chloro-4-phenylmethoxyphenanthren-3-amine?
The InChIKey is QFGBTEVBIFSXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO/c22-17-9-10-18-16(12-17)7-6-15-8-11-19(23)21(20(15)18)24-13-14-4-2-1-3-5-14/h1-12H,13,23H2.
What are the key properties of 7-chloro-4-phenylmethoxyphenanthren-3-amine?
7-chloro-4-phenylmethoxyphenanthren-3-amine has a molecular weight of 333.82 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-phenylmethoxyphenanthren-3-amine is sourced from PubChem (CID 145261261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).