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

C32H45N3O6 — CID 173287739

IUPAC4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
SMILESCCCCOc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C11H14O2.C8H11N.C8H8O2.C5H12N2O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;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/h4-7,9H,2-3,8H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)
InChIKeyZRWOGQKQBZVJFY-UHFFFAOYSA-N
MW567.73 g/mol
LogP4.32
Rot. Bonds13

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

4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine (PubChem CID 173287739) has the molecular formula C32H45N3O6 and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine.

Molecular Properties

Compound Name4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
PubChem CID173287739
Molecular FormulaC32H45N3O6
Molecular Weight567.73 g/mol
Exact Mass567.33
IUPAC Name4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
SMILESCCCCOc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C11H14O2.C8H11N.C8H8O2.C5H12N2O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;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/h4-7,9H,2-3,8H2,1H3;1-5H,6-7,9H2;1-5H,6H2,(H,9,10);4H,1-3,6-7H2,(H,8,9)
InChIKeyZRWOGQKQBZVJFY-UHFFFAOYSA-N
XLogP4.32
TPSA178.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
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
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
(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
4-(3-carboxypropanoyloxy)-4-oxobutanoic acid;(2S)-2,5-diaminopentanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 173277158
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
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325

Frequently Asked Questions

What is the IUPAC name of 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine?
The IUPAC name of 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine (CID 173287739) is 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine.
What is the SMILES notation for 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine?
The canonical SMILES for 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine is CCCCOc1ccc(C=O)cc1.NCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccccc1.
What is the InChIKey of 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine?
The InChIKey is ZRWOGQKQBZVJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C8H11N.C8H8O2.C5H12N2O2/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;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/h4-7,9H,2-3,8H2,1H3;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 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine?
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine has a molecular weight of 567.73 g/mol, XLogP of 4.32, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine is sourced from PubChem (CID 173287739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).