N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine

C23H22N2 — CID 20816730

IUPACN-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine
SMILESC(=N/NC1CCCCC1)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H22N2/c1-2-7-20(8-3-1)25-24-15-19-12-11-18-10-9-16-5-4-6-17-13-14-21(19)23(18)22(16)17/h4-6,9-15,20,25H,1-3,7-8H2/b24-15+
InChIKeyJNRVXVRKPCPVHG-BUVRLJJBSA-N
MW326.44 g/mol
LogP5.84
Rot. Bonds3

About N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine

N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine (PubChem CID 20816730) has the molecular formula C23H22N2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine.

Molecular Properties

Compound NameN-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine
PubChem CID20816730
Molecular FormulaC23H22N2
Molecular Weight326.44 g/mol
Exact Mass326.18
IUPAC NameN-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine
SMILESC(=N/NC1CCCCC1)\c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C23H22N2/c1-2-7-20(8-3-1)25-24-15-19-12-11-18-10-9-16-5-4-6-17-13-14-21(19)23(18)22(16)17/h4-6,9-15,20,25H,1-3,7-8H2/b24-15+
InChIKeyJNRVXVRKPCPVHG-BUVRLJJBSA-N
XLogP5.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E)-1-pyren-1-yl-N-[(E)-pyren-1-ylmethylideneamino]methanimine
CID 57458952
N-cyclohexylpyrene-1-carboxamide
CID 15111774
1-cyclopentylpyrene
CID 101173318
4-methyl-N-[(E)-pyren-1-ylmethylideneamino]benzenesulfonamide
CID 15103006
N-[[2-(2-methylcyclopenta-2,4-dien-1-yl)phenyl]methylideneamino]cyclohexanamine
CID 141067325
4-[(pyren-1-ylmethylidenehydrazinylidene)methyl]phenol
CID 137021592
N-[(2S)-1-(cyclooctylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6722997
1-(diazomethyl)pyrene
CID 161167887
N-[(E)-[2-(2-tert-butylcyclopenta-1,3-dien-1-yl)phenyl]methylideneamino]cyclohexanamine
CID 23015761
N-[(E)-(1-hydroxynaphthalen-2-yl)methylideneamino]cyclohexanecarboxamide
CID 135615209
N-[[2-[3-(dimethylamino)cyclopenta-2,4-dien-1-yl]phenyl]methylideneamino]cyclohexanamine
CID 141067374
(E)-3-pyren-1-ylprop-2-enal
CID 102183724

Frequently Asked Questions

What is the IUPAC name of N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine?
The IUPAC name of N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine (CID 20816730) is N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine.
What is the SMILES notation for N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine?
The canonical SMILES for N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine is C(=N/NC1CCCCC1)\c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine?
The InChIKey is JNRVXVRKPCPVHG-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H22N2/c1-2-7-20(8-3-1)25-24-15-19-12-11-18-10-9-16-5-4-6-17-13-14-21(19)23(18)22(16)17/h4-6,9-15,20,25H,1-3,7-8H2/b24-15+.
What are the key properties of N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine?
N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine has a molecular weight of 326.44 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-pyren-1-ylmethylideneamino]cyclohexanamine is sourced from PubChem (CID 20816730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).