3-(4-amino-N-butylanilino)propane-1-sulfonic acid

C13H22N2O3S — CID 4614654

IUPAC3-(4-amino-N-butylanilino)propane-1-sulfonic acid
SMILESCCCCN(CCCS(=O)(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H22N2O3S/c1-2-3-9-15(10-4-11-19(16,17)18)13-7-5-12(14)6-8-13/h5-8H,2-4,9-11,14H2,1H3,(H,16,17,18)
InChIKeyKXSVXMICRNGRGJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.15
Rot. Bonds8

About 3-(4-amino-N-butylanilino)propane-1-sulfonic acid

3-(4-amino-N-butylanilino)propane-1-sulfonic acid (PubChem CID 4614654) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(4-amino-N-butylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-amino-N-butylanilino)propane-1-sulfonic acid
PubChem CID4614654
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-(4-amino-N-butylanilino)propane-1-sulfonic acid
SMILESCCCCN(CCCS(=O)(=O)O)c1ccc(N)cc1
InChIInChI=1S/C13H22N2O3S/c1-2-3-9-15(10-4-11-19(16,17)18)13-7-5-12(14)6-8-13/h5-8H,2-4,9-11,14H2,1H3,(H,16,17,18)
InChIKeyKXSVXMICRNGRGJ-UHFFFAOYSA-N
XLogP2.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', '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-(dibutylamino)phenyl]aniline
CID 174369648
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
2-[4-(dibutylamino)benzoyl]oxyethanesulfonic acid
CID 129061799
3-[N-butyl-4-[[4-[butyl(3-sulfopropyl)amino]-2,6-dimethylphenyl]methyl]-3,5-dimethylanilino]propane-1-sulfonic acid
CID 10258180
4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine
CID 58794851
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
CID 139885461
4-[butyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 61448189
3-[4-[[4-(dioctylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 86344000
N-(4-aminophenyl)-N-propylbutane-1-sulfonamide
CID 55173436
3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 167475290

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-N-butylanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(4-amino-N-butylanilino)propane-1-sulfonic acid (CID 4614654) is 3-(4-amino-N-butylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-amino-N-butylanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-amino-N-butylanilino)propane-1-sulfonic acid is CCCCN(CCCS(=O)(=O)O)c1ccc(N)cc1.
What is the InChIKey of 3-(4-amino-N-butylanilino)propane-1-sulfonic acid?
The InChIKey is KXSVXMICRNGRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-3-9-15(10-4-11-19(16,17)18)13-7-5-12(14)6-8-13/h5-8H,2-4,9-11,14H2,1H3,(H,16,17,18).
What are the key properties of 3-(4-amino-N-butylanilino)propane-1-sulfonic acid?
3-(4-amino-N-butylanilino)propane-1-sulfonic acid has a molecular weight of 286.40 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-N-butylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 4614654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).