4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline

C18H23N3 — CID 75532069

IUPAC4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline
SMILESCc1ccc(N)cc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H23N3/c1-15-7-8-17(19)13-16(15)14-20-9-11-21(12-10-20)18-5-3-2-4-6-18/h2-8,13H,9-12,14,19H2,1H3
InChIKeyDCFUOYUVDZJCGK-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.90
Rot. Bonds3

About 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline

4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline (PubChem CID 75532069) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline
PubChem CID75532069
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline
SMILESCc1ccc(N)cc1CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H23N3/c1-15-7-8-17(19)13-16(15)14-20-9-11-21(12-10-20)18-5-3-2-4-6-18/h2-8,13H,9-12,14,19H2,1H3
InChIKeyDCFUOYUVDZJCGK-UHFFFAOYSA-N
XLogP2.90
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 818475
7,8-dimethyl-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 2044963
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline
CID 68628704
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
[2-methyl-5-[(4-phenylpiperazin-1-yl)methyl]furan-3-yl]methanamine
CID 62424178
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
4-(4-benzylpiperazin-1-yl)-2-ethyl-6-methylaniline
CID 91671895
1-[2-(4-methyl-3-propylphenyl)ethyl]-4-phenylpiperazine
CID 44555266
1-[[5-(3,4-dimethylphenyl)furan-2-yl]methyl]-4-phenylpiperazine
CID 22762516

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline?
The IUPAC name of 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline (CID 75532069) is 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline.
What is the SMILES notation for 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline?
The canonical SMILES for 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline is Cc1ccc(N)cc1CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline?
The InChIKey is DCFUOYUVDZJCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-15-7-8-17(19)13-16(15)14-20-9-11-21(12-10-20)18-5-3-2-4-6-18/h2-8,13H,9-12,14,19H2,1H3.
What are the key properties of 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline?
4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline has a molecular weight of 281.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-phenylpiperazin-1-yl)methyl]aniline is sourced from PubChem (CID 75532069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).