N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C22H24N2 — CID 19771585

IUPACN-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(NC1=NCCCCC1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H24N2/c1-16(24-22-13-3-2-8-14-23-22)21-15-17-9-4-5-10-18(17)19-11-6-7-12-20(19)21/h4-7,9-12,15-16H,2-3,8,13-14H2,1H3,(H,23,24)
InChIKeyMYCRCXJRZZARMI-UHFFFAOYSA-N
MW316.45 g/mol
LogP5.62
Rot. Bonds2

About N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 19771585) has the molecular formula C22H24N2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID19771585
Molecular FormulaC22H24N2
Molecular Weight316.45 g/mol
Exact Mass316.19
IUPAC NameN-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(NC1=NCCCCC1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H24N2/c1-16(24-22-13-3-2-8-14-23-22)21-15-17-9-4-5-10-18(17)19-11-6-7-12-20(19)21/h4-7,9-12,15-16H,2-3,8,13-14H2,1H3,(H,23,24)
InChIKeyMYCRCXJRZZARMI-UHFFFAOYSA-N
XLogP5.62
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 19771585) is N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(NC1=NCCCCC1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is MYCRCXJRZZARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2/c1-16(24-22-13-3-2-8-14-23-22)21-15-17-9-4-5-10-18(17)19-11-6-7-12-20(19)21/h4-7,9-12,15-16H,2-3,8,13-14H2,1H3,(H,23,24).
What are the key properties of N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 316.45 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenanthren-9-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 19771585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).