N-benzylphenanthren-9-amine

C21H17N — CID 71371970

IUPACN-benzylphenanthren-9-amine
SMILESc1ccc(CNc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H17N/c1-2-8-16(9-3-1)15-22-21-14-17-10-4-5-11-18(17)19-12-6-7-13-20(19)21/h1-14,22H,15H2
InChIKeyUYTWDUZXYNKHAW-UHFFFAOYSA-N
MW283.37 g/mol
LogP5.61
Rot. Bonds3

About N-benzylphenanthren-9-amine

N-benzylphenanthren-9-amine (PubChem CID 71371970) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is N-benzylphenanthren-9-amine.

Molecular Properties

Compound NameN-benzylphenanthren-9-amine
PubChem CID71371970
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC NameN-benzylphenanthren-9-amine
SMILESc1ccc(CNc2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C21H17N/c1-2-8-16(9-3-1)15-22-21-14-17-10-4-5-11-18(17)19-12-6-7-13-20(19)21/h1-14,22H,15H2
InChIKeyUYTWDUZXYNKHAW-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.37
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylphenanthren-9-amine?
The IUPAC name of N-benzylphenanthren-9-amine (CID 71371970) is N-benzylphenanthren-9-amine.
What is the SMILES notation for N-benzylphenanthren-9-amine?
The canonical SMILES for N-benzylphenanthren-9-amine is c1ccc(CNc2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-benzylphenanthren-9-amine?
The InChIKey is UYTWDUZXYNKHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-2-8-16(9-3-1)15-22-21-14-17-10-4-5-11-18(17)19-12-6-7-13-20(19)21/h1-14,22H,15H2.
What are the key properties of N-benzylphenanthren-9-amine?
N-benzylphenanthren-9-amine has a molecular weight of 283.37 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylphenanthren-9-amine is sourced from PubChem (CID 71371970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).