1-octylanthracen-2-amine

C22H27N — CID 87887472

IUPAC1-octylanthracen-2-amine
SMILESCCCCCCCCc1c(N)ccc2cc3ccccc3cc12
InChIInChI=1S/C22H27N/c1-2-3-4-5-6-7-12-20-21-16-18-11-9-8-10-17(18)15-19(21)13-14-22(20)23/h8-11,13-16H,2-7,12,23H2,1H3
InChIKeyRXZJAPHERZPDEP-UHFFFAOYSA-N
MW305.46 g/mol
LogP6.48
Rot. Bonds7

About 1-octylanthracen-2-amine

1-octylanthracen-2-amine (PubChem CID 87887472) has the molecular formula C22H27N and a molecular weight of 305.46 g/mol. Its IUPAC name is 1-octylanthracen-2-amine.

Molecular Properties

Compound Name1-octylanthracen-2-amine
PubChem CID87887472
Molecular FormulaC22H27N
Molecular Weight305.46 g/mol
Exact Mass305.21
IUPAC Name1-octylanthracen-2-amine
SMILESCCCCCCCCc1c(N)ccc2cc3ccccc3cc12
InChIInChI=1S/C22H27N/c1-2-3-4-5-6-7-12-20-21-16-18-11-9-8-10-17(18)15-19(21)13-14-22(20)23/h8-11,13-16H,2-7,12,23H2,1H3
InChIKeyRXZJAPHERZPDEP-UHFFFAOYSA-N
XLogP6.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 56.48
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_2', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-1-heptylanthracene
CID 19033824
2,3-dihexylbenzene-1,4-diamine
CID 18324632
1-dodecylpentacene
CID 141370235
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
2-decylbenzene-1,3-diamine
CID 141061522
1,2-dihexylnaphtho[2,3-e][1]benzothiole
CID 141119739
lithium;1-hexylanthracene;hydride
CID 174350658
1,2,3,4-tetrabutylpentacene
CID 22061721
1-ethenyl-2-heptylanthracene
CID 173321573
1-ethenyl-2-hexylanthracene
CID 18927849
2-octylanthracene
CID 23131226
1,2,3-trioctylnaphthalene
CID 20513034

Frequently Asked Questions

What is the IUPAC name of 1-octylanthracen-2-amine?
The IUPAC name of 1-octylanthracen-2-amine (CID 87887472) is 1-octylanthracen-2-amine.
What is the SMILES notation for 1-octylanthracen-2-amine?
The canonical SMILES for 1-octylanthracen-2-amine is CCCCCCCCc1c(N)ccc2cc3ccccc3cc12.
What is the InChIKey of 1-octylanthracen-2-amine?
The InChIKey is RXZJAPHERZPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-2-3-4-5-6-7-12-20-21-16-18-11-9-8-10-17(18)15-19(21)13-14-22(20)23/h8-11,13-16H,2-7,12,23H2,1H3.
What are the key properties of 1-octylanthracen-2-amine?
1-octylanthracen-2-amine has a molecular weight of 305.46 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylanthracen-2-amine is sourced from PubChem (CID 87887472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).