2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride

C12H23Cl3N2O — CID 3064206

IUPAC2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCCC1)N(CCCl)CCCl.Cl
InChIInChI=1S/C12H22Cl2N2O.ClH/c1-11(15(9-5-13)10-6-14)12(17)16-7-3-2-4-8-16;/h11H,2-10H2,1H3;1H
InChIKeyOOHYEWOYUGNXJB-UHFFFAOYSA-N
MW317.69 g/mol
LogP2.59
Rot. Bonds6

About 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride

2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 3064206) has the molecular formula C12H23Cl3N2O and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID3064206
Molecular FormulaC12H23Cl3N2O
Molecular Weight317.69 g/mol
Exact Mass316.09
IUPAC Name2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCC(C(=O)N1CCCCC1)N(CCCl)CCCl.Cl
InChIInChI=1S/C12H22Cl2N2O.ClH/c1-11(15(9-5-13)10-6-14)12(17)16-7-3-2-4-8-16;/h11H,2-10H2,1H3;1H
InChIKeyOOHYEWOYUGNXJB-UHFFFAOYSA-N
XLogP2.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride (CID 3064206) is 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride is CC(C(=O)N1CCCCC1)N(CCCl)CCCl.Cl.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is OOHYEWOYUGNXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2N2O.ClH/c1-11(15(9-5-13)10-6-14)12(17)16-7-3-2-4-8-16;/h11H,2-10H2,1H3;1H.
What are the key properties of 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride?
2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 317.69 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 3064206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).