N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide

C13H28Cl2N2O2 — CID 3063980

IUPACN',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide
SMILESCC[N+]([O-])(CC)CCCCC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C13H28Cl2N2O2/c1-3-16(18,4-2)10-6-5-7-11-17(19,12-8-14)13-9-15/h3-13H2,1-2H3
InChIKeyQMBUFEUULFIIOX-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.30
Rot. Bonds12

About N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide

N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide (PubChem CID 3063980) has the molecular formula C13H28Cl2N2O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide.

Molecular Properties

Compound NameN',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide
PubChem CID3063980
Molecular FormulaC13H28Cl2N2O2
Molecular Weight315.29 g/mol
Exact Mass314.15
IUPAC NameN',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide
SMILESCC[N+]([O-])(CC)CCCCC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C13H28Cl2N2O2/c1-3-16(18,4-2)10-6-5-7-11-17(19,12-8-14)13-9-15/h3-13H2,1-2H3
InChIKeyQMBUFEUULFIIOX-UHFFFAOYSA-N
XLogP3.30
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(2-chloroethyl)pentan-1-amine oxide
CID 24840966
N,N-diethylpentadecan-1-amine oxide
CID 19001167
N,N,N',N'-tetrabutylpentane-1,5-diamine oxide
CID 102443928
N,N,N',N'-tetrabutyldecane-1,10-diamine oxide
CID 102443929
N,N,N',N'-tetraethylethane-1,2-diamine oxide
CID 20535654
N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate
CID 87317132
N-ethyl-N-oct-7-enyloct-7-en-1-amine oxide
CID 102116444
bis(2-chloroethyl)-ethyl-hexadecylazanium chloride
CID 19826511
2-chloroethyl-heptyl-methyl-pentylazanium chloride
CID 139956097
2-chloroethyl-dimethyl-undecylazanium chloride
CID 139953575
2-chloroethyl-decyl-dimethylazanium bromide
CID 139952688
2-chloroethyl-heptyl-methyl-octylazanium chloride
CID 139956034

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide?
The IUPAC name of N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide (CID 3063980) is N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide.
What is the SMILES notation for N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide?
The canonical SMILES for N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide is CC[N+]([O-])(CC)CCCCC[N+]([O-])(CCCl)CCCl.
What is the InChIKey of N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide?
The InChIKey is QMBUFEUULFIIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28Cl2N2O2/c1-3-16(18,4-2)10-6-5-7-11-17(19,12-8-14)13-9-15/h3-13H2,1-2H3.
What are the key properties of N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide?
N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide has a molecular weight of 315.29 g/mol, XLogP of 3.30, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide is sourced from PubChem (CID 3063980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).