4-[4-(2-methylpentyl)piperazin-1-yl]aniline

C16H27N3 — CID 62265544

IUPAC4-[4-(2-methylpentyl)piperazin-1-yl]aniline
SMILESCCCC(C)CN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3/c1-3-4-14(2)13-18-9-11-19(12-10-18)16-7-5-15(17)6-8-16/h5-8,14H,3-4,9-13,17H2,1-2H3
InChIKeyHVSFGARMKOFKRT-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.83
Rot. Bonds5

About 4-[4-(2-methylpentyl)piperazin-1-yl]aniline

4-[4-(2-methylpentyl)piperazin-1-yl]aniline (PubChem CID 62265544) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-[4-(2-methylpentyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(2-methylpentyl)piperazin-1-yl]aniline
PubChem CID62265544
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name4-[4-(2-methylpentyl)piperazin-1-yl]aniline
SMILESCCCC(C)CN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3/c1-3-4-14(2)13-18-9-11-19(12-10-18)16-7-5-15(17)6-8-16/h5-8,14H,3-4,9-13,17H2,1-2H3
InChIKeyHVSFGARMKOFKRT-UHFFFAOYSA-N
XLogP2.83
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-methylbutyl)piperazin-1-yl]pyridin-2-amine
CID 62104206
1-[4-(4-aminophenyl)piperazin-1-yl]-3-fluoropropan-2-ol
CID 67169964
3-[4,7-bis(4-aminophenyl)-1,4,7-triazonan-1-yl]propane-1,2-diol
CID 23103836
2-(2-methylpentyl)-1,3-dihydroisoindol-5-amine
CID 62265555
1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-2-amine
CID 43650418
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
1-(4-chlorophenyl)-4-[(2S)-2,6-dimethylhept-5-enyl]piperazine
CID 782883
1-[(2R)-2,6-dimethylhept-5-enyl]-4-(4-fluorophenyl)piperazine
CID 756886
4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline
CID 106453577
1-(4-chlorophenyl)-4-(2-methyl-3-methylsulfonylpropyl)piperazine
CID 75379331
4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline
CID 43461620
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpentyl)piperazin-1-yl]aniline?
The IUPAC name of 4-[4-(2-methylpentyl)piperazin-1-yl]aniline (CID 62265544) is 4-[4-(2-methylpentyl)piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-(2-methylpentyl)piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-(2-methylpentyl)piperazin-1-yl]aniline is CCCC(C)CN1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[4-(2-methylpentyl)piperazin-1-yl]aniline?
The InChIKey is HVSFGARMKOFKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-3-4-14(2)13-18-9-11-19(12-10-18)16-7-5-15(17)6-8-16/h5-8,14H,3-4,9-13,17H2,1-2H3.
What are the key properties of 4-[4-(2-methylpentyl)piperazin-1-yl]aniline?
4-[4-(2-methylpentyl)piperazin-1-yl]aniline has a molecular weight of 261.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpentyl)piperazin-1-yl]aniline is sourced from PubChem (CID 62265544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).