1-(benzylamino)propyl 4-methylbenzoate

C18H21NO2 — CID 175401955

IUPAC1-(benzylamino)propyl 4-methylbenzoate
SMILESCCC(NCc1ccccc1)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO2/c1-3-17(19-13-15-7-5-4-6-8-15)21-18(20)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3
InChIKeyAPVYIQLFSHUBHN-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.68
Rot. Bonds6

About 1-(benzylamino)propyl 4-methylbenzoate

1-(benzylamino)propyl 4-methylbenzoate (PubChem CID 175401955) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(benzylamino)propyl 4-methylbenzoate.

Molecular Properties

Compound Name1-(benzylamino)propyl 4-methylbenzoate
PubChem CID175401955
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-(benzylamino)propyl 4-methylbenzoate
SMILESCCC(NCc1ccccc1)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO2/c1-3-17(19-13-15-7-5-4-6-8-15)21-18(20)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3
InChIKeyAPVYIQLFSHUBHN-UHFFFAOYSA-N
XLogP3.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 155254846
deuteriomethyl 2-(benzylamino)butanoate
CID 170776143
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
1-chloropropyl 4-methylbenzoate
CID 101290044
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(2-phenylacetyl)amino]benzoate
CID 1342655
1-benzamidopropyl 3-ethylbenzoate
CID 175424827
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
1-(4-ethylphenyl)-2-[(4-methylphenyl)methylamino]propan-1-one
CID 82100240

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)propyl 4-methylbenzoate?
The IUPAC name of 1-(benzylamino)propyl 4-methylbenzoate (CID 175401955) is 1-(benzylamino)propyl 4-methylbenzoate.
What is the SMILES notation for 1-(benzylamino)propyl 4-methylbenzoate?
The canonical SMILES for 1-(benzylamino)propyl 4-methylbenzoate is CCC(NCc1ccccc1)OC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(benzylamino)propyl 4-methylbenzoate?
The InChIKey is APVYIQLFSHUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-3-17(19-13-15-7-5-4-6-8-15)21-18(20)16-11-9-14(2)10-12-16/h4-12,17,19H,3,13H2,1-2H3.
What are the key properties of 1-(benzylamino)propyl 4-methylbenzoate?
1-(benzylamino)propyl 4-methylbenzoate has a molecular weight of 283.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)propyl 4-methylbenzoate is sourced from PubChem (CID 175401955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).