1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine

C27H32N2 — CID 174867895

IUPAC1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine
SMILESCCCCCCC(C)N(c1ccccc1)C1C=Cc2c(N)ccc3cccc1c23
InChIInChI=1S/C27H32N2/c1-3-4-5-7-11-20(2)29(22-13-8-6-9-14-22)26-19-17-23-25(28)18-16-21-12-10-15-24(26)27(21)23/h6,8-10,12-20,26H,3-5,7,11,28H2,1-2H3
InChIKeyRCVLYMMZWRDIIP-UHFFFAOYSA-N
MW384.57 g/mol
LogP7.36
Rot. Bonds8

About 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine

1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine (PubChem CID 174867895) has the molecular formula C27H32N2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine.

Molecular Properties

Compound Name1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine
PubChem CID174867895
Molecular FormulaC27H32N2
Molecular Weight384.57 g/mol
Exact Mass384.26
IUPAC Name1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine
SMILESCCCCCCC(C)N(c1ccccc1)C1C=Cc2c(N)ccc3cccc1c23
InChIInChI=1S/C27H32N2/c1-3-4-5-7-11-20(2)29(22-13-8-6-9-14-22)26-19-17-23-25(28)18-16-21-12-10-15-24(26)27(21)23/h6,8-10,12-20,26H,3-5,7,11,28H2,1-2H3
InChIKeyRCVLYMMZWRDIIP-UHFFFAOYSA-N
XLogP7.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-amine;N-nonyl-N-phenylaniline
CID 174946941
N-nonadecan-10-yl-N-phenylaniline
CID 175110004
1-N,1-N'-dimethyl-1-N,1-N'-diphenylhexane-1,1-diamine
CID 165044391
N-pentyl-N-(1H-phenalen-1-yl)benzenesulfonamide
CID 67376960
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
1-hexadecan-4-yl-1-phenylhydrazine
CID 175509385
N-hexadecan-4-yl-N-phenylaniline
CID 174670846
N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
10-decylpyren-1-amine
CID 87887464
(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
9-hexylpyren-1-amine
CID 87887470
octan-2-amine;phenylmethanamine
CID 67561022

Frequently Asked Questions

What is the IUPAC name of 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine?
The IUPAC name of 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine (CID 174867895) is 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine.
What is the SMILES notation for 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine?
The canonical SMILES for 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine is CCCCCCC(C)N(c1ccccc1)C1C=Cc2c(N)ccc3cccc1c23.
What is the InChIKey of 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine?
The InChIKey is RCVLYMMZWRDIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2/c1-3-4-5-7-11-20(2)29(22-13-8-6-9-14-22)26-19-17-23-25(28)18-16-21-12-10-15-24(26)27(21)23/h6,8-10,12-20,26H,3-5,7,11,28H2,1-2H3.
What are the key properties of 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine?
1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine has a molecular weight of 384.57 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-octan-2-yl-1-N-phenyl-1H-phenalene-1,4-diamine is sourced from PubChem (CID 174867895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).