1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine

C16H25ClN2 — CID 67328022

IUPAC1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)N1CCN(Cc2ccc(CCl)cc2)CC1
InChIInChI=1S/C16H25ClN2/c1-16(2,3)19-10-8-18(9-11-19)13-15-6-4-14(12-17)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyMWFBEYUNOFSJQT-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.34
Rot. Bonds3

About 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine

1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine (PubChem CID 67328022) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
PubChem CID67328022
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
SMILESCC(C)(C)N1CCN(Cc2ccc(CCl)cc2)CC1
InChIInChI=1S/C16H25ClN2/c1-16(2,3)19-10-8-18(9-11-19)13-15-6-4-14(12-17)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyMWFBEYUNOFSJQT-UHFFFAOYSA-N
XLogP3.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-tert-butylpiperazine
CID 3591937
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
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4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
1-[[4-(chloromethyl)phenyl]methyl]azetidine
CID 134561394
1-tert-butyl-4-(furan-3-ylmethyl)piperazine
CID 159431968
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 175453209
2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol
CID 115282413
1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine
CID 163406015
1-(1-benzylpiperidin-4-yl)-4-tert-butylpiperazine
CID 68898535
4-[(4-tert-butylpiperazin-1-yl)methyl]pyridin-2-amine
CID 62464864
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-amine
CID 63343811

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine (CID 67328022) is 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine is CC(C)(C)N1CCN(Cc2ccc(CCl)cc2)CC1.
What is the InChIKey of 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine?
The InChIKey is MWFBEYUNOFSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-16(2,3)19-10-8-18(9-11-19)13-15-6-4-14(12-17)5-7-15/h4-7H,8-13H2,1-3H3.
What are the key properties of 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine?
1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine has a molecular weight of 280.84 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 67328022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).