N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline

C17H20ClN3 — CID 162658647

IUPACN-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
SMILESClc1cccc(CNc2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C17H20ClN3/c18-15-3-1-2-14(12-15)13-20-16-4-6-17(7-5-16)21-10-8-19-9-11-21/h1-7,12,19-20H,8-11,13H2
InChIKeyCBPVKLODWNABJW-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.36
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline

N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline (PubChem CID 162658647) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
PubChem CID162658647
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC NameN-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
SMILESClc1cccc(CNc2ccc(N3CCNCC3)cc2)c1
InChIInChI=1S/C17H20ClN3/c18-15-3-1-2-14(12-15)13-20-16-4-6-17(7-5-16)21-10-8-19-9-11-21/h1-7,12,19-20H,8-11,13H2
InChIKeyCBPVKLODWNABJW-UHFFFAOYSA-N
XLogP3.36
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
4-[(4-piperazin-1-ylanilino)methyl]phenol
CID 162654115
N-[(3,5-dichlorophenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 60790170
2-N-[(3-chlorophenyl)methyl]-3-methyl-6-piperazin-1-ylbenzene-1,2-diamine
CID 174514250
4-[(3-chlorophenyl)methylamino]phenol
CID 18778399
N-[(3-methylphenyl)methyl]-4-piperidin-1-ylaniline
CID 39380681
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
4-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]aniline
CID 1017282
N-[(1-phenylimidazol-2-yl)methyl]-4-piperazin-1-ylaniline
CID 167800061
N-[(3-chlorophenyl)methyl]-1-piperazin-1-ylpropan-2-amine
CID 91802765
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
1-[4-[(3-hydroxyphenyl)methylamino]phenyl]imidazolidin-2-one
CID 43724858

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline (CID 162658647) is N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline is Clc1cccc(CNc2ccc(N3CCNCC3)cc2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline?
The InChIKey is CBPVKLODWNABJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c18-15-3-1-2-14(12-15)13-20-16-4-6-17(7-5-16)21-10-8-19-9-11-21/h1-7,12,19-20H,8-11,13H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline?
N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline has a molecular weight of 301.82 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline is sourced from PubChem (CID 162658647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).