2-hexylpyren-1-amine

C22H23N — CID 87887526

IUPAC2-hexylpyren-1-amine
SMILESCCCCCCc1cc2ccc3cccc4ccc(c1N)c2c34
InChIInChI=1S/C22H23N/c1-2-3-4-5-7-18-14-17-11-10-15-8-6-9-16-12-13-19(22(18)23)21(17)20(15)16/h6,8-14H,2-5,7,23H2,1H3
InChIKeyKYBYVDBUXRXFAE-UHFFFAOYSA-N
MW301.43 g/mol
LogP6.29
Rot. Bonds5

About 2-hexylpyren-1-amine

2-hexylpyren-1-amine (PubChem CID 87887526) has the molecular formula C22H23N and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-hexylpyren-1-amine.

Molecular Properties

Compound Name2-hexylpyren-1-amine
PubChem CID87887526
Molecular FormulaC22H23N
Molecular Weight301.43 g/mol
Exact Mass301.18
IUPAC Name2-hexylpyren-1-amine
SMILESCCCCCCc1cc2ccc3cccc4ccc(c1N)c2c34
InChIInChI=1S/C22H23N/c1-2-3-4-5-7-18-14-17-11-10-15-8-6-9-16-12-13-19(22(18)23)21(17)20(15)16/h6,8-14H,2-5,7,23H2,1H3
InChIKeyKYBYVDBUXRXFAE-UHFFFAOYSA-N
XLogP6.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecylpyrene
CID 12966317
10-decylpyren-1-amine
CID 87887464
3-octylpyren-1-amine
CID 87887098
1,2,3,4-tetraoctylpyrene
CID 149434411
9-hexylpyren-1-amine
CID 87887470
2-hexadecylnaphthalen-1-amine
CID 57354886
1,6-dioctadecylpyrene
CID 59510038
1-hexylbenzo[a]pyrene
CID 139846085
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703
1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
2-undecylnaphthalene-1,4-diamine
CID 151031394
1,6,8,13-tetrahexylovalene
CID 20828040

Frequently Asked Questions

What is the IUPAC name of 2-hexylpyren-1-amine?
The IUPAC name of 2-hexylpyren-1-amine (CID 87887526) is 2-hexylpyren-1-amine.
What is the SMILES notation for 2-hexylpyren-1-amine?
The canonical SMILES for 2-hexylpyren-1-amine is CCCCCCc1cc2ccc3cccc4ccc(c1N)c2c34.
What is the InChIKey of 2-hexylpyren-1-amine?
The InChIKey is KYBYVDBUXRXFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N/c1-2-3-4-5-7-18-14-17-11-10-15-8-6-9-16-12-13-19(22(18)23)21(17)20(15)16/h6,8-14H,2-5,7,23H2,1H3.
What are the key properties of 2-hexylpyren-1-amine?
2-hexylpyren-1-amine has a molecular weight of 301.43 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylpyren-1-amine is sourced from PubChem (CID 87887526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).