4-(4-amino-3-propoxyanilino)butan-2-ol

C13H22N2O2 — CID 64928452

IUPAC4-(4-amino-3-propoxyanilino)butan-2-ol
SMILESCCCOc1cc(NCCC(C)O)ccc1N
InChIInChI=1S/C13H22N2O2/c1-3-8-17-13-9-11(4-5-12(13)14)15-7-6-10(2)16/h4-5,9-10,15-16H,3,6-8,14H2,1-2H3
InChIKeyXUUDHPCLFWHZCI-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.24
Rot. Bonds7

About 4-(4-amino-3-propoxyanilino)butan-2-ol

4-(4-amino-3-propoxyanilino)butan-2-ol (PubChem CID 64928452) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(4-amino-3-propoxyanilino)butan-2-ol.

Molecular Properties

Compound Name4-(4-amino-3-propoxyanilino)butan-2-ol
PubChem CID64928452
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-(4-amino-3-propoxyanilino)butan-2-ol
SMILESCCCOc1cc(NCCC(C)O)ccc1N
InChIInChI=1S/C13H22N2O2/c1-3-8-17-13-9-11(4-5-12(13)14)15-7-6-10(2)16/h4-5,9-10,15-16H,3,6-8,14H2,1-2H3
InChIKeyXUUDHPCLFWHZCI-UHFFFAOYSA-N
XLogP2.24
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
1-(4-amino-3-propoxyanilino)-4-methylpentan-2-ol
CID 107151168
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
methyl 3-(4-amino-3-propoxyanilino)propanoate
CID 55232749
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 63677568
methyl 2-(4-amino-3-propoxyanilino)acetate
CID 63671618
4-N-[1-(4-fluorophenyl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63676849
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678
4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63669842
N-[3-(4-amino-3-propoxyanilino)propyl]methanesulfonamide
CID 106333876
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-propoxyanilino)butan-2-ol?
The IUPAC name of 4-(4-amino-3-propoxyanilino)butan-2-ol (CID 64928452) is 4-(4-amino-3-propoxyanilino)butan-2-ol.
What is the SMILES notation for 4-(4-amino-3-propoxyanilino)butan-2-ol?
The canonical SMILES for 4-(4-amino-3-propoxyanilino)butan-2-ol is CCCOc1cc(NCCC(C)O)ccc1N.
What is the InChIKey of 4-(4-amino-3-propoxyanilino)butan-2-ol?
The InChIKey is XUUDHPCLFWHZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-8-17-13-9-11(4-5-12(13)14)15-7-6-10(2)16/h4-5,9-10,15-16H,3,6-8,14H2,1-2H3.
What are the key properties of 4-(4-amino-3-propoxyanilino)butan-2-ol?
4-(4-amino-3-propoxyanilino)butan-2-ol has a molecular weight of 238.33 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-propoxyanilino)butan-2-ol is sourced from PubChem (CID 64928452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).