4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol

C14H24N2O2 — CID 54994704

IUPAC4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol
SMILESCCC(CC)N(CCO)Cc1cc(N)ccc1O
InChIInChI=1S/C14H24N2O2/c1-3-13(4-2)16(7-8-17)10-11-9-12(15)5-6-14(11)18/h5-6,9,13,17-18H,3-4,7-8,10,15H2,1-2H3
InChIKeyMIDVRIQVIUSPKT-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.96
Rot. Bonds7

About 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol

4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol (PubChem CID 54994704) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol
PubChem CID54994704
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol
SMILESCCC(CC)N(CCO)Cc1cc(N)ccc1O
InChIInChI=1S/C14H24N2O2/c1-3-13(4-2)16(7-8-17)10-11-9-12(15)5-6-14(11)18/h5-6,9,13,17-18H,3-4,7-8,10,15H2,1-2H3
InChIKeyMIDVRIQVIUSPKT-UHFFFAOYSA-N
XLogP1.96
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[[3-(diethylamino)propyl-ethylamino]methyl]phenol
CID 102991610
3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzamide
CID 102669681
2-[(2,6-dichloro-3-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 106993642
4-amino-2-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102860411
2-[(3,4-dimethylphenyl)methyl-pentan-3-ylamino]ethanol
CID 62015496
2-[(2-ethoxyphenyl)methyl-pentan-3-ylamino]ethanol
CID 62014901
2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 54994276
2-[(5-amino-2-hydroxyphenyl)methyl-[2-[(5-amino-2-hydroxyphenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 19704517
3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667847
4-amino-2-(2-methylpropyl)phenol
CID 56609860
1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone
CID 62035016
2-[1-benzothiophen-3-ylmethyl(pentan-3-yl)amino]ethanol
CID 63738491

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol?
The IUPAC name of 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol (CID 54994704) is 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol.
What is the SMILES notation for 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol?
The canonical SMILES for 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol is CCC(CC)N(CCO)Cc1cc(N)ccc1O.
What is the InChIKey of 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol?
The InChIKey is MIDVRIQVIUSPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-3-13(4-2)16(7-8-17)10-11-9-12(15)5-6-14(11)18/h5-6,9,13,17-18H,3-4,7-8,10,15H2,1-2H3.
What are the key properties of 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol?
4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol has a molecular weight of 252.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenol is sourced from PubChem (CID 54994704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).