2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde

C31H43N3O6 — CID 173277195

IUPAC2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C10H12O2.C8H11N.C8H8O2.C5H12N2O2/c1-2-7-12-10-5-3-9(8-11)4-6-10;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h3-6,8H,2,7H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)
InChIKeyMALSJFMWLISCBQ-UHFFFAOYSA-N
MW553.70 g/mol
LogP3.93
Rot. Bonds12

About 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde

2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde (PubChem CID 173277195) has the molecular formula C31H43N3O6 and a molecular weight of 553.70 g/mol. Its IUPAC name is 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde.

Molecular Properties

Compound Name2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
PubChem CID173277195
Molecular FormulaC31H43N3O6
Molecular Weight553.70 g/mol
Exact Mass553.32
IUPAC Name2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
SMILESCCCOc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C10H12O2.C8H11N.C8H8O2.C5H12N2O2/c1-2-7-12-10-5-3-9(8-11)4-6-10;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h3-6,8H,2,7H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)
InChIKeyMALSJFMWLISCBQ-UHFFFAOYSA-N
XLogP3.93
TPSA178.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
4-butoxybenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 23291704
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
CID 160618848
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158
2-(4-methoxyphenyl)ethanamine;4-propoxybenzaldehyde
CID 23291631
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde?
The IUPAC name of 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde (CID 173277195) is 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde.
What is the SMILES notation for 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde?
The canonical SMILES for 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde is CCCOc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1.
What is the InChIKey of 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde?
The InChIKey is MALSJFMWLISCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C8H11N.C8H8O2.C5H12N2O2/c1-2-7-12-10-5-3-9(8-11)4-6-10;9-7-6-8-4-2-1-3-5-8;9-8(10)6-7-4-2-1-3-5-7;6-3-1-2-4(7)5(8)9/h3-6,8H,2,7H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9).
What are the key properties of 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde?
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde has a molecular weight of 553.70 g/mol, XLogP of 3.93, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde is sourced from PubChem (CID 173277195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).