N,N-bis(2-chloroethyl)pentan-1-amine oxide

C9H19Cl2NO — CID 24840966

IUPACN,N-bis(2-chloroethyl)pentan-1-amine oxide
SMILESCCCCC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C9H19Cl2NO/c1-2-3-4-7-12(13,8-5-10)9-6-11/h2-9H2,1H3
InChIKeySDYDXTYXKYRXHD-UHFFFAOYSA-N
MW228.16 g/mol
LogP2.97
Rot. Bonds8

About N,N-bis(2-chloroethyl)pentan-1-amine oxide

N,N-bis(2-chloroethyl)pentan-1-amine oxide (PubChem CID 24840966) has the molecular formula C9H19Cl2NO and a molecular weight of 228.16 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)pentan-1-amine oxide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)pentan-1-amine oxide
PubChem CID24840966
Molecular FormulaC9H19Cl2NO
Molecular Weight228.16 g/mol
Exact Mass227.08
IUPAC NameN,N-bis(2-chloroethyl)pentan-1-amine oxide
SMILESCCCCC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C9H19Cl2NO/c1-2-3-4-7-12(13,8-5-10)9-6-11/h2-9H2,1H3
InChIKeySDYDXTYXKYRXHD-UHFFFAOYSA-N
XLogP2.97
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.16
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

N',N'-bis(2-chloroethyl)-N,N-diethylpentane-1,5-diamine oxide
CID 3063980
N,N,N',N'-tetrabutyldecane-1,10-diamine oxide
CID 102443929
N,N,N',N'-tetrabutylpentane-1,5-diamine oxide
CID 102443928
N,N-diethylpentadecan-1-amine oxide
CID 19001167
N-(2-hydroxyethyl)-N-tetradecyltetradecan-1-amine oxide;dihydrate
CID 87317132
tributyl(2-chloroethyl)azanium
CID 22114472
3-chloropropyl(trihexyl)azanium
CID 139954200
2-chloroethyl-dimethyl-undecylazanium chloride
CID 139953575
2-chloroethyl-decyl-dimethylazanium bromide
CID 139952688
2-chloroethyl-dihexyl-methylazanium bromide
CID 139955592
2-chloroethyl-heptyl-methyl-octylazanium chloride
CID 139956034
2-chloroethyl-heptyl-methyl-pentylazanium chloride
CID 139956097

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)pentan-1-amine oxide?
The IUPAC name of N,N-bis(2-chloroethyl)pentan-1-amine oxide (CID 24840966) is N,N-bis(2-chloroethyl)pentan-1-amine oxide.
What is the SMILES notation for N,N-bis(2-chloroethyl)pentan-1-amine oxide?
The canonical SMILES for N,N-bis(2-chloroethyl)pentan-1-amine oxide is CCCCC[N+]([O-])(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)pentan-1-amine oxide?
The InChIKey is SDYDXTYXKYRXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl2NO/c1-2-3-4-7-12(13,8-5-10)9-6-11/h2-9H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)pentan-1-amine oxide?
N,N-bis(2-chloroethyl)pentan-1-amine oxide has a molecular weight of 228.16 g/mol, XLogP of 2.97, 8 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)pentan-1-amine oxide is sourced from PubChem (CID 24840966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).