1-pyren-1-ylpropan-1-amine;hydrochloride

C19H18ClN — CID 57432893

IUPAC1-pyren-1-ylpropan-1-amine;hydrochloride
SMILESCCC(N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C19H17N.ClH/c1-2-17(20)15-10-8-14-7-6-12-4-3-5-13-9-11-16(15)19(14)18(12)13;/h3-11,17H,2,20H2,1H3;1H
InChIKeyFTNHPXRLEUQVRI-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.42
Rot. Bonds2

About 1-pyren-1-ylpropan-1-amine;hydrochloride

1-pyren-1-ylpropan-1-amine;hydrochloride (PubChem CID 57432893) has the molecular formula C19H18ClN and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-pyren-1-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-pyren-1-ylpropan-1-amine;hydrochloride
PubChem CID57432893
Molecular FormulaC19H18ClN
Molecular Weight295.81 g/mol
Exact Mass295.11
IUPAC Name1-pyren-1-ylpropan-1-amine;hydrochloride
SMILESCCC(N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C19H17N.ClH/c1-2-17(20)15-10-8-14-7-6-12-4-3-5-13-9-11-16(15)19(14)18(12)13;/h3-11,17H,2,20H2,1H3;1H
InChIKeyFTNHPXRLEUQVRI-UHFFFAOYSA-N
XLogP5.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.42
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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Related Compounds

1-pyren-1-ylpropan-1-amine
CID 57432894
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
(1R)-1-pyren-1-ylpentane-1,5-diamine
CID 171216817
(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
CID 171312055
1-[(1R)-1-pyren-1-ylpropyl]piperazine;dihydrochloride
CID 171297122
4-butan-2-ylpyrene
CID 155644437
(1R)-1-(2-ethoxynaphthalen-1-yl)propan-1-amine;hydrochloride
CID 171213379
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336

Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-ylpropan-1-amine;hydrochloride?
The IUPAC name of 1-pyren-1-ylpropan-1-amine;hydrochloride (CID 57432893) is 1-pyren-1-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for 1-pyren-1-ylpropan-1-amine;hydrochloride?
The canonical SMILES for 1-pyren-1-ylpropan-1-amine;hydrochloride is CCC(N)c1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of 1-pyren-1-ylpropan-1-amine;hydrochloride?
The InChIKey is FTNHPXRLEUQVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N.ClH/c1-2-17(20)15-10-8-14-7-6-12-4-3-5-13-9-11-16(15)19(14)18(12)13;/h3-11,17H,2,20H2,1H3;1H.
What are the key properties of 1-pyren-1-ylpropan-1-amine;hydrochloride?
1-pyren-1-ylpropan-1-amine;hydrochloride has a molecular weight of 295.81 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyren-1-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 57432893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).