(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride

C20H20ClN — CID 171216824

IUPAC(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19N.ClH/c1-2-4-18(21)16-11-9-15-8-7-13-5-3-6-14-10-12-17(16)20(15)19(13)14;/h3,5-12,18H,2,4,21H2,1H3;1H/t18-;/m1./s1
InChIKeyVCEAYUUSJUAKQA-GMUIIQOCSA-N
MW309.84 g/mol
LogP5.81
Rot. Bonds3

About (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride

(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride (PubChem CID 171216824) has the molecular formula C20H20ClN and a molecular weight of 309.84 g/mol. Its IUPAC name is (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
PubChem CID171216824
Molecular FormulaC20H20ClN
Molecular Weight309.84 g/mol
Exact Mass309.13
IUPAC Name(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
SMILESCCC[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19N.ClH/c1-2-4-18(21)16-11-9-15-8-7-13-5-3-6-14-10-12-17(16)20(15)19(13)14;/h3,5-12,18H,2,4,21H2,1H3;1H/t18-;/m1./s1
InChIKeyVCEAYUUSJUAKQA-GMUIIQOCSA-N
XLogP5.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.81
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;hydrochloride
CID 57432893
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
1-pyren-1-ylpropan-1-amine
CID 57432894
(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-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1S)-1-(4-methylnaphthalen-1-yl)butan-1-amine;hydrochloride
CID 171228525
(1S)-1-phenanthren-9-ylbutan-1-amine
CID 171232433
4-[(1S)-1-aminobutyl]naphthalen-1-ol;hydrochloride
CID 171228471
(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
CID 171312055
1-quinolin-8-ylbutan-1-amine
CID 79016206

Frequently Asked Questions

What is the IUPAC name of (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride (CID 171216824) is (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride is CCC[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride?
The InChIKey is VCEAYUUSJUAKQA-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H19N.ClH/c1-2-4-18(21)16-11-9-15-8-7-13-5-3-6-14-10-12-17(16)20(15)19(13)14;/h3,5-12,18H,2,4,21H2,1H3;1H/t18-;/m1./s1.
What are the key properties of (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride?
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride has a molecular weight of 309.84 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-pyren-1-ylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171216824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).