1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate

C16H25NO2 — CID 82533507

IUPAC1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate
SMILESCc1ccc(CNCC(C)OC(=O)CC(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)9-16(18)19-14(4)10-17-11-15-7-5-13(3)6-8-15/h5-8,12,14,17H,9-11H2,1-4H3
InChIKeyKSYJZZXONZCDRY-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.06
Rot. Bonds7

About 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate

1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate (PubChem CID 82533507) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate.

Molecular Properties

Compound Name1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate
PubChem CID82533507
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate
SMILESCc1ccc(CNCC(C)OC(=O)CC(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)9-16(18)19-14(4)10-17-11-15-7-5-13(3)6-8-15/h5-8,12,14,17H,9-11H2,1-4H3
InChIKeyKSYJZZXONZCDRY-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate 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

1-(benzylamino)propan-2-yl propanoate
CID 82533604
1-[(4-fluorophenyl)methylamino]propan-2-yl pentanoate
CID 82533188
1-[(4-methylphenyl)methylamino]propan-2-ol;hydrochloride
CID 17290382
methyl 2-chloro-3-[(4-methylphenyl)methylamino]propanoate
CID 103491747
1-[(3-methylphenyl)methylamino]propan-2-yl pentanoate
CID 82533321
1-[(4-methoxyphenyl)methylamino]propan-2-yl 2-methylpropanoate
CID 82533366
2-N,2-N,3-trimethyl-1-N-[(4-methylphenyl)methyl]butane-1,2-diamine
CID 18804091
N-[(4-methylphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 2274015
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285
1-[(3-fluorophenyl)methylamino]propan-2-yl 2-methoxyacetate
CID 82532910

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate?
The IUPAC name of 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate (CID 82533507) is 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate.
What is the SMILES notation for 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate?
The canonical SMILES for 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate is Cc1ccc(CNCC(C)OC(=O)CC(C)C)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate?
The InChIKey is KSYJZZXONZCDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)9-16(18)19-14(4)10-17-11-15-7-5-13(3)6-8-15/h5-8,12,14,17H,9-11H2,1-4H3.
What are the key properties of 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate?
1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate has a molecular weight of 263.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate is sourced from PubChem (CID 82533507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).