(1R)-1-pyren-1-ylpentane-1,5-diamine

C21H22N2 — CID 171216817

IUPAC(1R)-1-pyren-1-ylpentane-1,5-diamine
SMILESNCCCC[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H22N2/c22-13-2-1-6-19(23)17-11-9-16-8-7-14-4-3-5-15-10-12-18(17)21(16)20(14)15/h3-5,7-12,19H,1-2,6,13,22-23H2/t19-/m1/s1
InChIKeyZRYGEXWFSXABJQ-LJQANCHMSA-N
MW302.42 g/mol
LogP4.71
Rot. Bonds5

About (1R)-1-pyren-1-ylpentane-1,5-diamine

(1R)-1-pyren-1-ylpentane-1,5-diamine (PubChem CID 171216817) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (1R)-1-pyren-1-ylpentane-1,5-diamine.

Molecular Properties

Compound Name(1R)-1-pyren-1-ylpentane-1,5-diamine
PubChem CID171216817
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name(1R)-1-pyren-1-ylpentane-1,5-diamine
SMILESNCCCC[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C21H22N2/c22-13-2-1-6-19(23)17-11-9-16-8-7-14-4-3-5-15-10-12-18(17)21(16)20(14)15/h3-5,7-12,19H,1-2,6,13,22-23H2/t19-/m1/s1
InChIKeyZRYGEXWFSXABJQ-LJQANCHMSA-N
XLogP4.71
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
1-pyren-1-ylpropan-1-amine
CID 57432894
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
(1R)-1-phenanthren-9-ylbutane-1,4-diamine
CID 171212804
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1R)-1-(1H-indol-4-yl)pentane-1,5-diamine;hydrochloride
CID 171205497
(1R)-1-naphthalen-1-ylhexan-1-amine
CID 171212033
(1S)-1-naphthalen-2-ylpentane-1,5-diamine;hydrochloride
CID 171220846
(1R)-1-anthracen-9-ylpentane-1,5-diamine;hydrochloride
CID 171197562
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987

Frequently Asked Questions

What is the IUPAC name of (1R)-1-pyren-1-ylpentane-1,5-diamine?
The IUPAC name of (1R)-1-pyren-1-ylpentane-1,5-diamine (CID 171216817) is (1R)-1-pyren-1-ylpentane-1,5-diamine.
What is the SMILES notation for (1R)-1-pyren-1-ylpentane-1,5-diamine?
The canonical SMILES for (1R)-1-pyren-1-ylpentane-1,5-diamine is NCCCC[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (1R)-1-pyren-1-ylpentane-1,5-diamine?
The InChIKey is ZRYGEXWFSXABJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2/c22-13-2-1-6-19(23)17-11-9-16-8-7-14-4-3-5-15-10-12-18(17)21(16)20(14)15/h3-5,7-12,19H,1-2,6,13,22-23H2/t19-/m1/s1.
What are the key properties of (1R)-1-pyren-1-ylpentane-1,5-diamine?
(1R)-1-pyren-1-ylpentane-1,5-diamine has a molecular weight of 302.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-pyren-1-ylpentane-1,5-diamine is sourced from PubChem (CID 171216817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).