2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine

C31H41BrN4O6 — CID 173277185

IUPAC2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
SMILESCC(=O)Nc1ccc(C=O)cc1.NCCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H9NO2.C8H7BrO2.C8H11N.C6H14N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-7-3-1-6(2-4-7)5-8(10)11;9-7-6-8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h2-6H,1H3,(H,10,12);1-4H,5H2,(H,10,11);1-5H,6-7,9H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyYDWDYKZAOAAPEA-UHFFFAOYSA-N
MW645.60 g/mol
LogP4.25
Rot. Bonds11

About 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine

2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine (PubChem CID 173277185) has the molecular formula C31H41BrN4O6 and a molecular weight of 645.60 g/mol. Its IUPAC name is 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
PubChem CID173277185
Molecular FormulaC31H41BrN4O6
Molecular Weight645.60 g/mol
Exact Mass644.22
IUPAC Name2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
SMILESCC(=O)Nc1ccc(C=O)cc1.NCCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C9H9NO2.C8H7BrO2.C8H11N.C6H14N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-7-3-1-6(2-4-7)5-8(10)11;9-7-6-8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h2-6H,1H3,(H,10,12);1-4H,5H2,(H,10,11);1-5H,6-7,9H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyYDWDYKZAOAAPEA-UHFFFAOYSA-N
XLogP4.25
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 54.25
H-Bond Donors ≤ 56
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-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
CID 160618848
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
azane;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;oxolane-2,5-dione
CID 158471624
azane;2-cyclohexylacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 157303089
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
The IUPAC name of 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine (CID 173277185) is 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine.
What is the SMILES notation for 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
The canonical SMILES for 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine is CC(=O)Nc1ccc(C=O)cc1.NCCCCC(N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
The InChIKey is YDWDYKZAOAAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.C8H7BrO2.C8H11N.C6H14N2O2/c1-7(12)10-9-4-2-8(6-11)3-5-9;9-7-3-1-6(2-4-7)5-8(10)11;9-7-6-8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h2-6H,1H3,(H,10,12);1-4H,5H2,(H,10,11);1-5H,6-7,9H2;5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine?
2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine has a molecular weight of 645.60 g/mol, XLogP of 4.25, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine is sourced from PubChem (CID 173277185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).