(2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one

C11H20Cl2N2O2 — CID 121221521

IUPAC(2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCOCC1)N(CCCl)CCCl
InChIInChI=1S/C11H20Cl2N2O2/c1-10(14(4-2-12)5-3-13)11(16)15-6-8-17-9-7-15/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyUPGXHMCCGQMQTO-JTQLQIEISA-N
MW283.20 g/mol
LogP1.01
Rot. Bonds6

About (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one

(2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one (PubChem CID 121221521) has the molecular formula C11H20Cl2N2O2 and a molecular weight of 283.20 g/mol. Its IUPAC name is (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one
PubChem CID121221521
Molecular FormulaC11H20Cl2N2O2
Molecular Weight283.20 g/mol
Exact Mass282.09
IUPAC Name(2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCOCC1)N(CCCl)CCCl
InChIInChI=1S/C11H20Cl2N2O2/c1-10(14(4-2-12)5-3-13)11(16)15-6-8-17-9-7-15/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyUPGXHMCCGQMQTO-JTQLQIEISA-N
XLogP1.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-chloroethyl)amino]-1-piperidin-1-ylpropan-1-one
CID 3064207
2-[3-aminopropyl(ethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 43137254
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 107485176
2-[3-aminopropyl(2-methoxyethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 63287403
3-[ethyl-(1-morpholin-4-yl-1-oxopropan-2-yl)amino]-2-methylpropanoic acid
CID 62853315
2-[cyclobutyl(2-hydroxyethyl)amino]-1-morpholin-4-ylpropan-1-one
CID 102870010
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-[(3-amino-2,2-dimethylpropyl)-propylamino]-1-morpholin-4-ylpropan-1-one
CID 79661173
2-[3-hydroxypropyl(propan-2-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 62021785
methyl 2-[methyl-(1-morpholin-4-yl-1-oxopropan-2-yl)amino]acetate
CID 60660390
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
2-[2-aminoethyl(benzyl)amino]-1-morpholin-4-ylpropan-1-one
CID 61015072

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one (CID 121221521) is (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one is C[C@@H](C(=O)N1CCOCC1)N(CCCl)CCCl.
What is the InChIKey of (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is UPGXHMCCGQMQTO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20Cl2N2O2/c1-10(14(4-2-12)5-3-13)11(16)15-6-8-17-9-7-15/h10H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one?
(2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 283.20 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-chloroethyl)amino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 121221521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).