4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol

C14H24N2O2 — CID 54963661

IUPAC4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
SMILESCC(CCN(C)C)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C14H24N2O2/c1-10(7-8-16(3)4)15-11(2)13-6-5-12(17)9-14(13)18/h5-6,9-11,15,17-18H,7-8H2,1-4H3
InChIKeyPLFLWTCQCYXURI-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.09
Rot. Bonds6

About 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol

4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol (PubChem CID 54963661) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
PubChem CID54963661
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol
SMILESCC(CCN(C)C)NC(C)c1ccc(O)cc1O
InChIInChI=1S/C14H24N2O2/c1-10(7-8-16(3)4)15-11(2)13-6-5-12(17)9-14(13)18/h5-6,9-11,15,17-18H,7-8H2,1-4H3
InChIKeyPLFLWTCQCYXURI-UHFFFAOYSA-N
XLogP2.09
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
CID 54963614
4-[1-[5-(diethylamino)pentan-2-ylamino]ethyl]benzene-1,3-diol
CID 43193475
4-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]benzene-1,3-diol
CID 43205361
4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol
CID 61245954
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515
3-N-[1-(2-fluorophenyl)ethyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963562
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
4-[1-[[(1S)-1-(furan-2-yl)ethyl]amino]ethyl]benzene-1,3-diol
CID 81403637
4-(1-hydrazinylethyl)benzene-1,3-diol
CID 53402211
4-[1-(dicyclopropylmethylamino)ethyl]benzene-1,3-diol
CID 43204126
2-[1-(2,4-dihydroxyphenyl)ethylamino]propanamide
CID 43545402

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol (CID 54963661) is 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol is CC(CCN(C)C)NC(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol?
The InChIKey is PLFLWTCQCYXURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-10(7-8-16(3)4)15-11(2)13-6-5-12(17)9-14(13)18/h5-6,9-11,15,17-18H,7-8H2,1-4H3.
What are the key properties of 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol?
4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol has a molecular weight of 252.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 54963661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).