N,N-bis(2-chloroethyl)propan-2-amine oxide

C7H15Cl2NO — CID 24847318

IUPACN,N-bis(2-chloroethyl)propan-2-amine oxide
SMILESCC(C)[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C7H15Cl2NO/c1-7(2)10(11,5-3-8)6-4-9/h7H,3-6H2,1-2H3
InChIKeyJMCWCXOPUMKGEU-UHFFFAOYSA-N
MW200.11 g/mol
LogP2.19
Rot. Bonds5

About N,N-bis(2-chloroethyl)propan-2-amine oxide

N,N-bis(2-chloroethyl)propan-2-amine oxide (PubChem CID 24847318) has the molecular formula C7H15Cl2NO and a molecular weight of 200.11 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)propan-2-amine oxide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)propan-2-amine oxide
PubChem CID24847318
Molecular FormulaC7H15Cl2NO
Molecular Weight200.11 g/mol
Exact Mass199.05
IUPAC NameN,N-bis(2-chloroethyl)propan-2-amine oxide
SMILESCC(C)[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C7H15Cl2NO/c1-7(2)10(11,5-3-8)6-4-9/h7H,3-6H2,1-2H3
InChIKeyJMCWCXOPUMKGEU-UHFFFAOYSA-N
XLogP2.19
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(2-chloroethyl)-1-hydroxy-1-oxopropan-2-amine oxide;hydrochloride
CID 21153967
N,N-bis(2-chloroethyl)pentan-1-amine oxide
CID 24840966
bis(1,1-dichloroethane);bis(1,2-dichloroethane)
CID 175329145
N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide
CID 3063980
2-bromo-1-chloropropane
CID 18175
tetrakis(2-chloroethyl)azanium chloride
CID 11965145
1-[bis(2-chloroethyl)phosphanyl]ethyl-bis(2-chloroethyl)phosphane
CID 141027644
N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride
CID 141198484
(2S)-5-chloropentan-2-ol
CID 12659782
1-chloro-3-methylbutane;hydrochloride
CID 172682521
tributyl(2-chloroethyl)azanium
CID 22114472
1-(2-chloroethoxy)-3-methylsulfanylbutane
CID 130878928

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)propan-2-amine oxide?
The IUPAC name of N,N-bis(2-chloroethyl)propan-2-amine oxide (CID 24847318) is N,N-bis(2-chloroethyl)propan-2-amine oxide.
What is the SMILES notation for N,N-bis(2-chloroethyl)propan-2-amine oxide?
The canonical SMILES for N,N-bis(2-chloroethyl)propan-2-amine oxide is CC(C)[N+]([O-])(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)propan-2-amine oxide?
The InChIKey is JMCWCXOPUMKGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2NO/c1-7(2)10(11,5-3-8)6-4-9/h7H,3-6H2,1-2H3.
What are the key properties of N,N-bis(2-chloroethyl)propan-2-amine oxide?
N,N-bis(2-chloroethyl)propan-2-amine oxide has a molecular weight of 200.11 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)propan-2-amine oxide is sourced from PubChem (CID 24847318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).