2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol

C16H26ClN3O — CID 43592257

IUPAC2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
SMILESCC(C)NCc1c(Cl)cccc1N1CCN(CCO)CC1
InChIInChI=1S/C16H26ClN3O/c1-13(2)18-12-14-15(17)4-3-5-16(14)20-8-6-19(7-9-20)10-11-21/h3-5,13,18,21H,6-12H2,1-2H3
InChIKeyBZTCDJNBBVBOIS-UHFFFAOYSA-N
MW311.86 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol

2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol (PubChem CID 43592257) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
PubChem CID43592257
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol
SMILESCC(C)NCc1c(Cl)cccc1N1CCN(CCO)CC1
InChIInChI=1S/C16H26ClN3O/c1-13(2)18-12-14-15(17)4-3-5-16(14)20-8-6-19(7-9-20)10-11-21/h3-5,13,18,21H,6-12H2,1-2H3
InChIKeyBZTCDJNBBVBOIS-UHFFFAOYSA-N
XLogP1.95
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperidin-4-yl]methanol
CID 43281551
N-[[2-chloro-6-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 43280259
4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 64695541
N-[[2-chloro-6-(3,4-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-2-amine
CID 79188653
1-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43280415
N-[[2-(azepan-1-yl)-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63566563
1-[2-chloro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43585488
2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethanol
CID 117028316
1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338
1-[[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111771969
1-[2-(bromomethyl)-3-chlorophenyl]-4-propylpiperazine
CID 107079569
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol (CID 43592257) is 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol is CC(C)NCc1c(Cl)cccc1N1CCN(CCO)CC1.
What is the InChIKey of 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol?
The InChIKey is BZTCDJNBBVBOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-13(2)18-12-14-15(17)4-3-5-16(14)20-8-6-19(7-9-20)10-11-21/h3-5,13,18,21H,6-12H2,1-2H3.
What are the key properties of 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol?
2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol has a molecular weight of 311.86 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 43592257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).