2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol

C23H36N4O — CID 88913425

IUPAC2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol
SMILESCCCCCN(CCCCC)c1ccc(Nc2cc(C)c(O)c(N)c2N)cc1
InChIInChI=1S/C23H36N4O/c1-4-6-8-14-27(15-9-7-5-2)19-12-10-18(11-13-19)26-20-16-17(3)23(28)22(25)21(20)24/h10-13,16,26,28H,4-9,14-15,24-25H2,1-3H3
InChIKeyKMYJRPFFQUJFIH-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.80
Rot. Bonds11

About 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol

2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol (PubChem CID 88913425) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol.

Molecular Properties

Compound Name2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol
PubChem CID88913425
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol
SMILESCCCCCN(CCCCC)c1ccc(Nc2cc(C)c(O)c(N)c2N)cc1
InChIInChI=1S/C23H36N4O/c1-4-6-8-14-27(15-9-7-5-2)19-12-10-18(11-13-19)26-20-16-17(3)23(28)22(25)21(20)24/h10-13,16,26,28H,4-9,14-15,24-25H2,1-3H3
InChIKeyKMYJRPFFQUJFIH-UHFFFAOYSA-N
XLogP5.80
TPSA87.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
CID 54295134
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine
CID 139625839
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,N-diheptyl-4-methylaniline
CID 20558578
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
1-N-[4-(diethylamino)phenyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590376
4-[(N-butylanilino)methyl]-2,6-dimethylphenol
CID 82965621
1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 139438578
3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 143820234

Frequently Asked Questions

What is the IUPAC name of 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol?
The IUPAC name of 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol (CID 88913425) is 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol.
What is the SMILES notation for 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol?
The canonical SMILES for 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol is CCCCCN(CCCCC)c1ccc(Nc2cc(C)c(O)c(N)c2N)cc1.
What is the InChIKey of 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol?
The InChIKey is KMYJRPFFQUJFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-4-6-8-14-27(15-9-7-5-2)19-12-10-18(11-13-19)26-20-16-17(3)23(28)22(25)21(20)24/h10-13,16,26,28H,4-9,14-15,24-25H2,1-3H3.
What are the key properties of 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol?
2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol has a molecular weight of 384.57 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol is sourced from PubChem (CID 88913425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).