1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine

C18H29ClN2O — CID 163406015

IUPAC1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine
SMILESCC(C)Oc1cc(CN2CCN(C(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C18H29ClN2O/c1-14(2)22-17-12-15(6-7-16(17)19)13-20-8-10-21(11-9-20)18(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyJVKUQKAPXPNPBF-UHFFFAOYSA-N
MW324.90 g/mol
LogP4.04
Rot. Bonds4

About 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine

1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine (PubChem CID 163406015) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine
PubChem CID163406015
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine
SMILESCC(C)Oc1cc(CN2CCN(C(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C18H29ClN2O/c1-14(2)22-17-12-15(6-7-16(17)19)13-20-8-10-21(11-9-20)18(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeyJVKUQKAPXPNPBF-UHFFFAOYSA-N
XLogP4.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 135320754
1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
CID 67328022
1-chloro-4-ethyl-2-propan-2-yloxybenzene;ethane
CID 143667993
4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-yloxyaniline
CID 86698005
1-benzyl-4-tert-butylpiperazine
CID 3591937
1-[4-[(4-tert-butylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 62463358
4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
2-[3-propan-2-yloxy-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 71041166
1-[(3-tert-butyl-4-propan-2-yloxyphenyl)methyl]piperazine
CID 82263845
2-bromo-4-[(4-tert-butylpiperazin-1-yl)methyl]phenol
CID 115282413
[4-(azepan-1-ylmethyl)-2-propan-2-yloxyphenyl]methanamine
CID 84754923
3-(4-chloro-3-propan-2-yloxyphenyl)propane-1-thiol
CID 131989797

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine (CID 163406015) is 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine is CC(C)Oc1cc(CN2CCN(C(C)(C)C)CC2)ccc1Cl.
What is the InChIKey of 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine?
The InChIKey is JVKUQKAPXPNPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O/c1-14(2)22-17-12-15(6-7-16(17)19)13-20-8-10-21(11-9-20)18(3,4)5/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine?
1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine has a molecular weight of 324.90 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(4-chloro-3-propan-2-yloxyphenyl)methyl]piperazine is sourced from PubChem (CID 163406015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).