benzonitrile;propyl 2-amino-3-(ethylamino)propanoate

C15H23N3O2 — CID 174943535

IUPACbenzonitrile;propyl 2-amino-3-(ethylamino)propanoate
SMILESCCCOC(=O)C(N)CNCC.N#Cc1ccccc1
InChIInChI=1S/C8H18N2O2.C7H5N/c1-3-5-12-8(11)7(9)6-10-4-2;8-6-7-4-2-1-3-5-7/h7,10H,3-6,9H2,1-2H3;1-5H
InChIKeyYMNDSEDAKUDLDD-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.43
Rot. Bonds6

About benzonitrile;propyl 2-amino-3-(ethylamino)propanoate

benzonitrile;propyl 2-amino-3-(ethylamino)propanoate (PubChem CID 174943535) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is benzonitrile;propyl 2-amino-3-(ethylamino)propanoate.

Molecular Properties

Compound Namebenzonitrile;propyl 2-amino-3-(ethylamino)propanoate
PubChem CID174943535
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Namebenzonitrile;propyl 2-amino-3-(ethylamino)propanoate
SMILESCCCOC(=O)C(N)CNCC.N#Cc1ccccc1
InChIInChI=1S/C8H18N2O2.C7H5N/c1-3-5-12-8(11)7(9)6-10-4-2;8-6-7-4-2-1-3-5-7/h7,10H,3-6,9H2,1-2H3;1-5H
InChIKeyYMNDSEDAKUDLDD-UHFFFAOYSA-N
XLogP1.43
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzonitrile;ethyl acetate;hydrate
CID 174550045
benzonitrile;butanoic acid
CID 67781984
propyl 3-amino-3-(4-cyanophenyl)propanoate
CID 23109929
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
propyl 3-cyanobenzoate
CID 43389575
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
benzonitrile;N-methylpropanamide
CID 174788943
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
pentyl 4-cyanobenzoate
CID 531615
propyl (2R)-2-phenylpropanoate
CID 14926551

Frequently Asked Questions

What is the IUPAC name of benzonitrile;propyl 2-amino-3-(ethylamino)propanoate?
The IUPAC name of benzonitrile;propyl 2-amino-3-(ethylamino)propanoate (CID 174943535) is benzonitrile;propyl 2-amino-3-(ethylamino)propanoate.
What is the SMILES notation for benzonitrile;propyl 2-amino-3-(ethylamino)propanoate?
The canonical SMILES for benzonitrile;propyl 2-amino-3-(ethylamino)propanoate is CCCOC(=O)C(N)CNCC.N#Cc1ccccc1.
What is the InChIKey of benzonitrile;propyl 2-amino-3-(ethylamino)propanoate?
The InChIKey is YMNDSEDAKUDLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2.C7H5N/c1-3-5-12-8(11)7(9)6-10-4-2;8-6-7-4-2-1-3-5-7/h7,10H,3-6,9H2,1-2H3;1-5H.
What are the key properties of benzonitrile;propyl 2-amino-3-(ethylamino)propanoate?
benzonitrile;propyl 2-amino-3-(ethylamino)propanoate has a molecular weight of 277.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzonitrile;propyl 2-amino-3-(ethylamino)propanoate is sourced from PubChem (CID 174943535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).