aniline;4-benzylbenzoic acid;4-bromobenzoic acid

C27H24BrNO4 — CID 159252430

IUPACaniline;4-benzylbenzoic acid;4-bromobenzoic acid
SMILESNc1ccccc1.O=C(O)c1ccc(Br)cc1.O=C(O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H12O2.C7H5BrO2.C6H7N/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6/h1-9H,10H2,(H,15,16);1-4H,(H,9,10);1-5H,7H2
InChIKeyKVLVMHUXTDTCIK-UHFFFAOYSA-N
MW506.40 g/mol
LogP6.39
Rot. Bonds4

About aniline;4-benzylbenzoic acid;4-bromobenzoic acid

aniline;4-benzylbenzoic acid;4-bromobenzoic acid (PubChem CID 159252430) has the molecular formula C27H24BrNO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is aniline;4-benzylbenzoic acid;4-bromobenzoic acid.

Molecular Properties

Compound Nameaniline;4-benzylbenzoic acid;4-bromobenzoic acid
PubChem CID159252430
Molecular FormulaC27H24BrNO4
Molecular Weight506.40 g/mol
Exact Mass505.09
IUPAC Nameaniline;4-benzylbenzoic acid;4-bromobenzoic acid
SMILESNc1ccccc1.O=C(O)c1ccc(Br)cc1.O=C(O)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H12O2.C7H5BrO2.C6H7N/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6/h1-9H,10H2,(H,15,16);1-4H,(H,9,10);1-5H,7H2
InChIKeyKVLVMHUXTDTCIK-UHFFFAOYSA-N
XLogP6.39
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.40
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)benzoic acid;aniline
CID 159090875
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223
4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
CID 160698628
1,2-bis(4-benzylphenyl)ethane-1,2-dione
CID 141311981
4-bromobenzoic acid;copper
CID 67824318
4-[(2-aminophenyl)methyl]benzoic acid
CID 22360767
4-[[4-(N-phenylanilino)phenyl]methyl]benzoic acid
CID 175081010
2-amino-5-benzylbenzoic acid
CID 23538086
1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene
CID 161391373
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
benzyl 4-bromobenzoate
CID 603177
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354

Frequently Asked Questions

What is the IUPAC name of aniline;4-benzylbenzoic acid;4-bromobenzoic acid?
The IUPAC name of aniline;4-benzylbenzoic acid;4-bromobenzoic acid (CID 159252430) is aniline;4-benzylbenzoic acid;4-bromobenzoic acid.
What is the SMILES notation for aniline;4-benzylbenzoic acid;4-bromobenzoic acid?
The canonical SMILES for aniline;4-benzylbenzoic acid;4-bromobenzoic acid is Nc1ccccc1.O=C(O)c1ccc(Br)cc1.O=C(O)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of aniline;4-benzylbenzoic acid;4-bromobenzoic acid?
The InChIKey is KVLVMHUXTDTCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C7H5BrO2.C6H7N/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;8-6-3-1-5(2-4-6)7(9)10;7-6-4-2-1-3-5-6/h1-9H,10H2,(H,15,16);1-4H,(H,9,10);1-5H,7H2.
What are the key properties of aniline;4-benzylbenzoic acid;4-bromobenzoic acid?
aniline;4-benzylbenzoic acid;4-bromobenzoic acid has a molecular weight of 506.40 g/mol, XLogP of 6.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-benzylbenzoic acid;4-bromobenzoic acid is sourced from PubChem (CID 159252430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).