hexanedioic acid;1-phenylpropan-2-amine

C15H23NO4 — CID 20567238

IUPAChexanedioic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyOFCJKOOVFDGTLY-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.29
Rot. Bonds7

About hexanedioic acid;1-phenylpropan-2-amine

hexanedioic acid;1-phenylpropan-2-amine (PubChem CID 20567238) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is hexanedioic acid;1-phenylpropan-2-amine.

Molecular Properties

Compound Namehexanedioic acid;1-phenylpropan-2-amine
PubChem CID20567238
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Namehexanedioic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyOFCJKOOVFDGTLY-UHFFFAOYSA-N
XLogP2.29
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

L-Phenylalanine
CID 6140
D-Phenylalanine
CID 71567
Dl-Phenylalanine
CID 994
Phenibut
CID 14113
p-Fluorophenylalanine
CID 4654
L-Phenylglycine
CID 99291
Phenylglycine, D-
CID 70134
2-Phenylglycine
CID 3866
Endorphenyl
CID 6925665
DL-alpha-Methylphenylalanine
CID 108055
L-p-Boronophenylalanine
CID 150315
(S)-2-amino-4-phenylbutanoic acid
CID 2724505

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;1-phenylpropan-2-amine?
The IUPAC name of hexanedioic acid;1-phenylpropan-2-amine (CID 20567238) is hexanedioic acid;1-phenylpropan-2-amine.
What is the SMILES notation for hexanedioic acid;1-phenylpropan-2-amine?
The canonical SMILES for hexanedioic acid;1-phenylpropan-2-amine is CC(N)Cc1ccccc1.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;1-phenylpropan-2-amine?
The InChIKey is OFCJKOOVFDGTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;1-phenylpropan-2-amine?
hexanedioic acid;1-phenylpropan-2-amine has a molecular weight of 281.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;1-phenylpropan-2-amine is sourced from PubChem (CID 20567238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).