1-(benzylamino)propan-2-yl propanoate

C13H19NO2 — CID 82533604

IUPAC1-(benzylamino)propan-2-yl propanoate
SMILESCCC(=O)OC(C)CNCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-13(15)16-11(2)9-14-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3
InChIKeyVHXZAZYYWVYVMQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.12
Rot. Bonds6

About 1-(benzylamino)propan-2-yl propanoate

1-(benzylamino)propan-2-yl propanoate (PubChem CID 82533604) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(benzylamino)propan-2-yl propanoate.

Molecular Properties

Compound Name1-(benzylamino)propan-2-yl propanoate
PubChem CID82533604
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(benzylamino)propan-2-yl propanoate
SMILESCCC(=O)OC(C)CNCc1ccccc1
InChIInChI=1S/C13H19NO2/c1-3-13(15)16-11(2)9-14-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3
InChIKeyVHXZAZYYWVYVMQ-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-methoxypropan-1-amine
CID 58887986
ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345
1-[(4-methylphenyl)methylamino]propan-2-yl 3-methylbutanoate
CID 82533507
4-[(benzylamino)methyl]hexan-2-yl acetate
CID 175401969
1-[(3-methylphenyl)methylamino]propan-2-yl pentanoate
CID 82533321
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
1-[(4-fluorophenyl)methylamino]propan-2-yl pentanoate
CID 82533188
2-(benzylamino)ethyl propanoate
CID 10988499
1-[(3-fluorophenyl)methylamino]propan-2-yl 2-methoxyacetate
CID 82532910
(2S)-1-(benzylamino)propan-2-ol
CID 964914
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
2-[(benzylamino)methyl]butanamide
CID 71433052

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)propan-2-yl propanoate?
The IUPAC name of 1-(benzylamino)propan-2-yl propanoate (CID 82533604) is 1-(benzylamino)propan-2-yl propanoate.
What is the SMILES notation for 1-(benzylamino)propan-2-yl propanoate?
The canonical SMILES for 1-(benzylamino)propan-2-yl propanoate is CCC(=O)OC(C)CNCc1ccccc1.
What is the InChIKey of 1-(benzylamino)propan-2-yl propanoate?
The InChIKey is VHXZAZYYWVYVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-13(15)16-11(2)9-14-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3.
What are the key properties of 1-(benzylamino)propan-2-yl propanoate?
1-(benzylamino)propan-2-yl propanoate has a molecular weight of 221.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)propan-2-yl propanoate is sourced from PubChem (CID 82533604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).