1-pyren-1-ylpropan-1-amine

C19H17N — CID 57432894

IUPAC1-pyren-1-ylpropan-1-amine
SMILESCCC(N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H17N/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
InChIKeyRVUKZTCARFOXAI-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.99
Rot. Bonds2

About 1-pyren-1-ylpropan-1-amine

1-pyren-1-ylpropan-1-amine (PubChem CID 57432894) has the molecular formula C19H17N and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-pyren-1-ylpropan-1-amine.

Molecular Properties

Compound Name1-pyren-1-ylpropan-1-amine
PubChem CID57432894
Molecular FormulaC19H17N
Molecular Weight259.35 g/mol
Exact Mass259.14
IUPAC Name1-pyren-1-ylpropan-1-amine
SMILESCCC(N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C19H17N/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
InChIKeyRVUKZTCARFOXAI-UHFFFAOYSA-N
XLogP4.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.99
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)-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
4-butan-2-ylpyrene
CID 155644437
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746
3-butan-2-ylperylene
CID 22974645

Frequently Asked Questions

What is the IUPAC name of 1-pyren-1-ylpropan-1-amine?
The IUPAC name of 1-pyren-1-ylpropan-1-amine (CID 57432894) is 1-pyren-1-ylpropan-1-amine.
What is the SMILES notation for 1-pyren-1-ylpropan-1-amine?
The canonical SMILES for 1-pyren-1-ylpropan-1-amine is CCC(N)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-pyren-1-ylpropan-1-amine?
The InChIKey is RVUKZTCARFOXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N/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.
What are the key properties of 1-pyren-1-ylpropan-1-amine?
1-pyren-1-ylpropan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 4.99, 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 is sourced from PubChem (CID 57432894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).