2,6-diaminohexanoic acid;3-phenylpropanamide

C15H25N3O3 — CID 174839218

IUPAC2,6-diaminohexanoic acid;3-phenylpropanamide
SMILESNC(=O)CCc1ccccc1.NCCCCC(N)C(=O)O
InChIInChI=1S/C9H11NO.C6H14N2O2/c10-9(11)7-6-8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h1-5H,6-7H2,(H2,10,11);5H,1-4,7-8H2,(H,9,10)
InChIKeyMGQLIKASXWIXMI-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.63
Rot. Bonds8

About 2,6-diaminohexanoic acid;3-phenylpropanamide

2,6-diaminohexanoic acid;3-phenylpropanamide (PubChem CID 174839218) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;3-phenylpropanamide.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;3-phenylpropanamide
PubChem CID174839218
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2,6-diaminohexanoic acid;3-phenylpropanamide
SMILESNC(=O)CCc1ccccc1.NCCCCC(N)C(=O)O
InChIInChI=1S/C9H11NO.C6H14N2O2/c10-9(11)7-6-8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h1-5H,6-7H2,(H2,10,11);5H,1-4,7-8H2,(H,9,10)
InChIKeyMGQLIKASXWIXMI-UHFFFAOYSA-N
XLogP0.63
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
butanediamide;2,6-diaminohexanoic acid
CID 87941858
2-amino-7-phenylheptanoic acid
CID 85132413
2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene
CID 175338677
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
carbamic acid;(2S)-2,6-diaminohexanoic acid
CID 87706019
(2S)-2,6-diaminohexanoic acid;urea
CID 87191156
carbonic acid;3-phenylpropanamide
CID 174965682
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
CID 87770950

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;3-phenylpropanamide?
The IUPAC name of 2,6-diaminohexanoic acid;3-phenylpropanamide (CID 174839218) is 2,6-diaminohexanoic acid;3-phenylpropanamide.
What is the SMILES notation for 2,6-diaminohexanoic acid;3-phenylpropanamide?
The canonical SMILES for 2,6-diaminohexanoic acid;3-phenylpropanamide is NC(=O)CCc1ccccc1.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;3-phenylpropanamide?
The InChIKey is MGQLIKASXWIXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.C6H14N2O2/c10-9(11)7-6-8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h1-5H,6-7H2,(H2,10,11);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;3-phenylpropanamide?
2,6-diaminohexanoic acid;3-phenylpropanamide has a molecular weight of 295.38 g/mol, XLogP of 0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;3-phenylpropanamide is sourced from PubChem (CID 174839218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).