4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline

C23H41N3 — CID 155411570

IUPAC4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline
SMILESCC(C)CCCCCCCCCN1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C23H41N3/c1-21(2)10-8-6-4-3-5-7-9-15-25-16-18-26(19-17-25)20-22-11-13-23(24)14-12-22/h11-14,21H,3-10,15-20,24H2,1-2H3
InChIKeyDODPMAHTBRLIHR-UHFFFAOYSA-N
MW359.60 g/mol
LogP5.16
Rot. Bonds12

About 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline

4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline (PubChem CID 155411570) has the molecular formula C23H41N3 and a molecular weight of 359.60 g/mol. Its IUPAC name is 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline
PubChem CID155411570
Molecular FormulaC23H41N3
Molecular Weight359.60 g/mol
Exact Mass359.33
IUPAC Name4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline
SMILESCC(C)CCCCCCCCCN1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C23H41N3/c1-21(2)10-8-6-4-3-5-7-9-15-25-16-18-26(19-17-25)20-22-11-13-23(24)14-12-22/h11-14,21H,3-10,15-20,24H2,1-2H3
InChIKeyDODPMAHTBRLIHR-UHFFFAOYSA-N
XLogP5.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-benzylpiperazin-1-yl)hexan-2-amine
CID 82853260
4-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]aniline
CID 115342057
ethane;1-[(4-ethylphenyl)methyl]-4-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazine
CID 155740003
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
2-(4-aminophenyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60964119
4-[4-(4-ethylpiperazin-1-yl)butyl]aniline
CID 94274343
1-[3-[1-(2-methylpropyl)azetidin-3-yl]oxypropyl]-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 167386772
1-(7-methyloctyl)-4-propan-2-ylpiperazine
CID 168753861
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 55183481
1-benzyl-4-heptylpiperazine
CID 22088087
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
CID 28917407

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline (CID 155411570) is 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline is CC(C)CCCCCCCCCN1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline?
The InChIKey is DODPMAHTBRLIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3/c1-21(2)10-8-6-4-3-5-7-9-15-25-16-18-26(19-17-25)20-22-11-13-23(24)14-12-22/h11-14,21H,3-10,15-20,24H2,1-2H3.
What are the key properties of 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline?
4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline has a molecular weight of 359.60 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline is sourced from PubChem (CID 155411570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).