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

C14H21NO2 — CID 82533309

IUPAC2-[(3-methylphenyl)methylamino]butyl acetate
SMILESCCC(COC(C)=O)NCc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-14(10-17-12(3)16)15-9-13-7-5-6-11(2)8-13/h5-8,14-15H,4,9-10H2,1-3H3
InChIKeyDZOORUVEFURCKK-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.43
Rot. Bonds6

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

2-[(3-methylphenyl)methylamino]butyl acetate (PubChem CID 82533309) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylamino]butyl acetate.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylamino]butyl acetate
PubChem CID82533309
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[(3-methylphenyl)methylamino]butyl acetate
SMILESCCC(COC(C)=O)NCc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-14(10-17-12(3)16)15-9-13-7-5-6-11(2)8-13/h5-8,14-15H,4,9-10H2,1-3H3
InChIKeyDZOORUVEFURCKK-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-methylphenyl)methylamino]butyl 2-methoxyacetate
CID 82533304
ethyl 2-[(3-methylphenyl)methylamino]butanoate
CID 64669137
2-[(4-ethoxyphenyl)methylamino]butyl acetate
CID 82533219
N-[(3-methylphenyl)methyl]heptan-3-amine
CID 63946684
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
N"-[(3-methylphenyl)methyl]methanetriamine
CID 144552123
3-[[[(2R)-1-methoxybutan-2-yl]amino]methyl]phenol
CID 95366317
2-amino-N-[(3-methylphenyl)methyl]butanamide
CID 60915006
[3-[(1-methoxybutan-2-ylamino)methyl]phenyl]methanol
CID 115717750
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
2-[(3-methylphenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 60734142
ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
CID 142907005

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylamino]butyl acetate?
The IUPAC name of 2-[(3-methylphenyl)methylamino]butyl acetate (CID 82533309) is 2-[(3-methylphenyl)methylamino]butyl acetate.
What is the SMILES notation for 2-[(3-methylphenyl)methylamino]butyl acetate?
The canonical SMILES for 2-[(3-methylphenyl)methylamino]butyl acetate is CCC(COC(C)=O)NCc1cccc(C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylamino]butyl acetate?
The InChIKey is DZOORUVEFURCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-14(10-17-12(3)16)15-9-13-7-5-6-11(2)8-13/h5-8,14-15H,4,9-10H2,1-3H3.
What are the key properties of 2-[(3-methylphenyl)methylamino]butyl acetate?
2-[(3-methylphenyl)methylamino]butyl acetate has a molecular weight of 235.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylamino]butyl acetate is sourced from PubChem (CID 82533309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).