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

C33H45BrN4O6 — CID 160618848

IUPAC2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
SMILESCCCC(=O)Nc1ccc(C=O)cc1.NCCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13NO2.C8H7BrO2.C8H11N.C6H14N2O2/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;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/h4-8H,2-3H2,1H3,(H,12,14);1-4H,5H2,(H,10,11);1-5H,6-7,9H2;5H,1-4,7-8H2,(H,9,10)/t;;;5-/m...0/s1
InChIKeyRGLFLRVOYZUXFI-QMPSKIGDSA-N
MW673.65 g/mol
LogP5.03
Rot. Bonds13

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

2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine (PubChem CID 160618848) has the molecular formula C33H45BrN4O6 and a molecular weight of 673.65 g/mol. Its IUPAC name is 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
PubChem CID160618848
Molecular FormulaC33H45BrN4O6
Molecular Weight673.65 g/mol
Exact Mass672.25
IUPAC Name2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine
SMILESCCCC(=O)Nc1ccc(C=O)cc1.NCCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H13NO2.C8H7BrO2.C8H11N.C6H14N2O2/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;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/h4-8H,2-3H2,1H3,(H,12,14);1-4H,5H2,(H,10,11);1-5H,6-7,9H2;5H,1-4,7-8H2,(H,9,10)/t;;;5-/m...0/s1
InChIKeyRGLFLRVOYZUXFI-QMPSKIGDSA-N
XLogP5.03
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.65
LogP ≤ 55.03
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'}

Analyze 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)acetic acid;2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277185
2-aminoacetic acid;azane;(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)butanamide
CID 173288282
(2S)-2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-naphthalen-2-ylacetic acid;2-phenylethanamine
CID 159642614
4-butoxybenzaldehyde;2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine
CID 173287739
2,5-diaminopentanoic acid;2-phenylacetic acid;2-phenylethanamine;4-propoxybenzaldehyde
CID 173277195
azane;4-chlorobenzoic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide
CID 159045460
2,5-diaminopentanoic acid;4-nitrobenzaldehyde;2-phenylacetic acid;2-phenylethanamine
CID 173277036
2-cyclohexylacetic acid;2,5-diaminopentanoic acid;N-(4-formylphenyl)acetamide;2-phenylethanamine
CID 173277115
azane;(2S)-2,5-diaminopentanoic acid;2-phenylacetic acid;4-phenylbenzaldehyde
CID 159604451
butanoic acid;cyclohexanamine;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide
CID 159215099
azane;(2S)-2,5-diaminopentanoic acid;4-pentylbenzaldehyde
CID 158229133
2-aminoacetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)acetamide;(2-methoxyphenyl)methanamine
CID 173277145

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine?
The IUPAC name of 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine (CID 160618848) is 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine.
What is the SMILES notation for 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine?
The canonical SMILES for 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine is CCCC(=O)Nc1ccc(C=O)cc1.NCCCC[C@H](N)C(=O)O.NCCc1ccccc1.O=C(O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine?
The InChIKey is RGLFLRVOYZUXFI-QMPSKIGDSA-N. The full InChI is InChI=1S/C11H13NO2.C8H7BrO2.C8H11N.C6H14N2O2/c1-2-3-11(14)12-10-6-4-9(8-13)5-7-10;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/h4-8H,2-3H2,1H3,(H,12,14);1-4H,5H2,(H,10,11);1-5H,6-7,9H2;5H,1-4,7-8H2,(H,9,10)/t;;;5-/m...0/s1.
What are the key properties of 2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine?
2-(4-bromophenyl)acetic acid;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine has a molecular weight of 673.65 g/mol, XLogP of 5.03, 13 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;(2S)-2,6-diaminohexanoic acid;N-(4-formylphenyl)butanamide;2-phenylethanamine is sourced from PubChem (CID 160618848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).