2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal

C20H23Cl2N3O — CID 87769902

IUPAC2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal
SMILESNCC(C=O)C(c1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N3O/c21-18-7-6-17(12-19(18)22)24-8-10-25(11-9-24)20(16(13-23)14-26)15-4-2-1-3-5-15/h1-7,12,14,16,20H,8-11,13,23H2
InChIKeyDXIODHYLILKVRN-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.63
Rot. Bonds6

About 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal

2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal (PubChem CID 87769902) has the molecular formula C20H23Cl2N3O and a molecular weight of 392.33 g/mol. Its IUPAC name is 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal.

Molecular Properties

Compound Name2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal
PubChem CID87769902
Molecular FormulaC20H23Cl2N3O
Molecular Weight392.33 g/mol
Exact Mass391.12
IUPAC Name2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal
SMILESNCC(C=O)C(c1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N3O/c21-18-7-6-17(12-19(18)22)24-8-10-25(11-9-24)20(16(13-23)14-26)15-4-2-1-3-5-15/h1-7,12,14,16,20H,8-11,13,23H2
InChIKeyDXIODHYLILKVRN-UHFFFAOYSA-N
XLogP3.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)-4-[(1R)-1-phenylethyl]piperazine
CID 7085144
1-(3,4-dichlorophenyl)-4-(1-phenylethyl)piperazine;dihydrochloride
CID 138111695
(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylethanamine
CID 9161222
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22198819
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242
2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
CID 177332987
2-(3-amino-4-bromo-5-phenylpyrazol-1-yl)-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
CID 87952017
3-(3,4-dichlorophenyl)-2-(4-phenylpiperazin-1-yl)propanoic acid
CID 133241517
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
(2S)-2-(3,4-dichlorophenyl)-2-phenylethanamine
CID 26249036
1-[3-(5-benzhydryltetrazol-1-yl)propyl]-4-(3,4-dichlorophenyl)piperazine
CID 155510932
1-(3,4-dichlorophenyl)-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22198709

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal?
The IUPAC name of 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal (CID 87769902) is 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal.
What is the SMILES notation for 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal?
The canonical SMILES for 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal is NCC(C=O)C(c1ccccc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal?
The InChIKey is DXIODHYLILKVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c21-18-7-6-17(12-19(18)22)24-8-10-25(11-9-24)20(16(13-23)14-26)15-4-2-1-3-5-15/h1-7,12,14,16,20H,8-11,13,23H2.
What are the key properties of 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal?
2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal has a molecular weight of 392.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-phenylpropanal is sourced from PubChem (CID 87769902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).