3-[(2-methylphenyl)methylamino]propyl acetate

C13H19NO2 — CID 82533271

IUPAC3-[(2-methylphenyl)methylamino]propyl acetate
SMILESCC(=O)OCCCNCc1ccccc1C
InChIInChI=1S/C13H19NO2/c1-11-6-3-4-7-13(11)10-14-8-5-9-16-12(2)15/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyRRRGVKXBFPXVNE-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.04
Rot. Bonds6

About 3-[(2-methylphenyl)methylamino]propyl acetate

3-[(2-methylphenyl)methylamino]propyl acetate (PubChem CID 82533271) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylamino]propyl acetate.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylamino]propyl acetate
PubChem CID82533271
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[(2-methylphenyl)methylamino]propyl acetate
SMILESCC(=O)OCCCNCc1ccccc1C
InChIInChI=1S/C13H19NO2/c1-11-6-3-4-7-13(11)10-14-8-5-9-16-12(2)15/h3-4,6-7,14H,5,8-10H2,1-2H3
InChIKeyRRRGVKXBFPXVNE-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenyl)methylamino]propyl butanoate
CID 82533269
4-(2-methylphenyl)butyl acetate
CID 145430143
5-[(2-methoxyphenyl)methylamino]pentyl acetate
CID 82533082
3-[(2-hydroxyphenyl)methylamino]propyl 2-methylprop-2-enoate
CID 69343341
N-[(2-methylphenyl)methyl]dodecan-1-amine
CID 60663920
ethane;(2-methylphenyl)methyl acetate
CID 143177732
N'-hydroxy-4-[(2-methylphenyl)methylamino]butanimidamide
CID 77029228
butyl N-[(2-methylphenyl)methyl]carbamate
CID 70509703
5-iodo-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107320214
N-[(2-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658226
N-[(2-methylphenyl)methyl]-2-propan-2-yloxyethanamine
CID 60695109
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylamino]propyl acetate?
The IUPAC name of 3-[(2-methylphenyl)methylamino]propyl acetate (CID 82533271) is 3-[(2-methylphenyl)methylamino]propyl acetate.
What is the SMILES notation for 3-[(2-methylphenyl)methylamino]propyl acetate?
The canonical SMILES for 3-[(2-methylphenyl)methylamino]propyl acetate is CC(=O)OCCCNCc1ccccc1C.
What is the InChIKey of 3-[(2-methylphenyl)methylamino]propyl acetate?
The InChIKey is RRRGVKXBFPXVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11-6-3-4-7-13(11)10-14-8-5-9-16-12(2)15/h3-4,6-7,14H,5,8-10H2,1-2H3.
What are the key properties of 3-[(2-methylphenyl)methylamino]propyl acetate?
3-[(2-methylphenyl)methylamino]propyl acetate has a molecular weight of 221.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylamino]propyl acetate is sourced from PubChem (CID 82533271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).