1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine

C16H25ClN2 — CID 55183481

IUPAC1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)c1ccc(CN2CCN(CCCl)CC2)cc1
InChIInChI=1S/C16H25ClN2/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(8-7-17)10-12-19/h3-6,14H,7-13H2,1-2H3
InChIKeyWHCBKMRWEAWTMA-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.17
Rot. Bonds5

About 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine

1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine (PubChem CID 55183481) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
PubChem CID55183481
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
SMILESCC(C)c1ccc(CN2CCN(CCCl)CC2)cc1
InChIInChI=1S/C16H25ClN2/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(8-7-17)10-12-19/h3-6,14H,7-13H2,1-2H3
InChIKeyWHCBKMRWEAWTMA-UHFFFAOYSA-N
XLogP3.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.17
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-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197
1-(2-chloroethyl)-4-[(4-ethylphenyl)methyl]piperazine
CID 63386568
2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60676643
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
2-methyl-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43252940
N-[3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propyl]methanesulfonamide
CID 86825544
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687
N-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-amine
CID 60820296
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
1-methyl-4-[[4-[(2R)-3-methylbutan-2-yl]phenyl]methyl]piperazine
CID 134243219
1-methylidene-4-[(4-propan-2-ylphenyl)methyl]-1,4-thiazinane 1-oxide
CID 158612110
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine (CID 55183481) is 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine is CC(C)c1ccc(CN2CCN(CCCl)CC2)cc1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine?
The InChIKey is WHCBKMRWEAWTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-14(2)16-5-3-15(4-6-16)13-19-11-9-18(8-7-17)10-12-19/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine?
1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine has a molecular weight of 280.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine is sourced from PubChem (CID 55183481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).