N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride

C19H18ClN — CID 44721868

IUPACN,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride
SMILESCN(C)Cc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C19H17N.ClH/c1-20(2)12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)19(15)18(13)14;/h3-11H,12H2,1-2H3;1H
InChIKeyQCKLEDAGPTWMNQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.07
Rot. Bonds2

About N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride

N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride (PubChem CID 44721868) has the molecular formula C19H18ClN and a molecular weight of 295.81 g/mol. Its IUPAC name is N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride
PubChem CID44721868
Molecular FormulaC19H18ClN
Molecular Weight295.81 g/mol
Exact Mass295.11
IUPAC NameN,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride
SMILESCN(C)Cc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C19H17N.ClH/c1-20(2)12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)19(15)18(13)14;/h3-11H,12H2,1-2H3;1H
InChIKeyQCKLEDAGPTWMNQ-UHFFFAOYSA-N
XLogP5.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.07
H-Bond Donors ≤ 50
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,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride (CID 44721868) is N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride is CN(C)Cc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride?
The InChIKey is QCKLEDAGPTWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N.ClH/c1-20(2)12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)19(15)18(13)14;/h3-11H,12H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride?
N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-pyren-1-ylmethanamine;hydrochloride is sourced from PubChem (CID 44721868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).