[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride

C17H28ClNO3 — CID 175025393

IUPAC[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride
SMILESCC(C)(C)CCC(=O)Oc1c(N)cccc1OC(C)(C)C.Cl
InChIInChI=1S/C17H27NO3.ClH/c1-16(2,3)11-10-14(19)20-15-12(18)8-7-9-13(15)21-17(4,5)6;/h7-9H,10-11,18H2,1-6H3;1H
InChIKeyYFGYJNVNVQUINU-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.60
Rot. Bonds4

About [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride

[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride (PubChem CID 175025393) has the molecular formula C17H28ClNO3 and a molecular weight of 329.87 g/mol. Its IUPAC name is [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride.

Molecular Properties

Compound Name[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride
PubChem CID175025393
Molecular FormulaC17H28ClNO3
Molecular Weight329.87 g/mol
Exact Mass329.18
IUPAC Name[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride
SMILESCC(C)(C)CCC(=O)Oc1c(N)cccc1OC(C)(C)C.Cl
InChIInChI=1S/C17H27NO3.ClH/c1-16(2,3)11-10-14(19)20-15-12(18)8-7-9-13(15)21-17(4,5)6;/h7-9H,10-11,18H2,1-6H3;1H
InChIKeyYFGYJNVNVQUINU-UHFFFAOYSA-N
XLogP4.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride
CID 174637104
phenyl 4,4-dimethylpentanoate
CID 58459416
[2-(4,4-dimethylpentanoyloxy)phenyl] undecanoate
CID 90024625
(2-amino-6-hydroxyphenyl) pentanoate
CID 91194875
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
[2-[(2-methylpropan-2-yl)oxy]phenyl] propanoate
CID 175303844
(2-butanoyloxyphenyl) 9,9-dimethyldecanoate
CID 90024927
2,3-bis[(2-methylpropan-2-yl)oxy]phenol
CID 22734690
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
(2-amino-6-bromophenyl) hexanoate
CID 174983414
(2-amino-6-fluorophenyl) propanoate
CID 70075863

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride?
The IUPAC name of [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride (CID 175025393) is [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride.
What is the SMILES notation for [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride?
The canonical SMILES for [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride is CC(C)(C)CCC(=O)Oc1c(N)cccc1OC(C)(C)C.Cl.
What is the InChIKey of [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride?
The InChIKey is YFGYJNVNVQUINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.ClH/c1-16(2,3)11-10-14(19)20-15-12(18)8-7-9-13(15)21-17(4,5)6;/h7-9H,10-11,18H2,1-6H3;1H.
What are the key properties of [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride?
[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride has a molecular weight of 329.87 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride is sourced from PubChem (CID 175025393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).