4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid

C19H30N2O6S2 — CID 24833754

IUPAC4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Nc1ccc(CCCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C17H22N2.2CH4O3S/c18-16-10-6-14(7-11-16)4-2-1-3-5-15-8-12-17(19)13-9-15;2*1-5(2,3)4/h6-13H,1-5,18-19H2;2*1H3,(H,2,3,4)
InChIKeyHXWOSLTVJKHWAR-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.81
Rot. Bonds6

About 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid

4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid (PubChem CID 24833754) has the molecular formula C19H30N2O6S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid.

Molecular Properties

Compound Name4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
PubChem CID24833754
Molecular FormulaC19H30N2O6S2
Molecular Weight446.59 g/mol
Exact Mass446.15
IUPAC Name4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Nc1ccc(CCCCCc2ccc(N)cc2)cc1
InChIInChI=1S/C17H22N2.2CH4O3S/c18-16-10-6-14(7-11-16)4-2-1-3-5-15-8-12-17(19)13-9-15;2*1-5(2,3)4/h6-13H,1-5,18-19H2;2*1H3,(H,2,3,4)
InChIKeyHXWOSLTVJKHWAR-UHFFFAOYSA-N
XLogP2.81
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenyl)butane-1-sulfonic acid
CID 87801899
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[1-[4-[14-[4-[1-(4-aminophenyl)ethyl]phenyl]tetradecyl]phenyl]ethyl]aniline
CID 22920015
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-[(4-octadecylphenyl)methyl]aniline
CID 67687267
4-[1-[4-[18-[4-[1-(4-aminophenyl)ethyl]phenyl]octadecyl]phenyl]ethyl]aniline
CID 22919409
methanesulfonic acid;4-methylaniline
CID 175567140
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid?
The IUPAC name of 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid (CID 24833754) is 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid.
What is the SMILES notation for 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid?
The canonical SMILES for 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Nc1ccc(CCCCCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid?
The InChIKey is HXWOSLTVJKHWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2.2CH4O3S/c18-16-10-6-14(7-11-16)4-2-1-3-5-15-8-12-17(19)13-9-15;2*1-5(2,3)4/h6-13H,1-5,18-19H2;2*1H3,(H,2,3,4).
What are the key properties of 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid?
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid has a molecular weight of 446.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid is sourced from PubChem (CID 24833754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).