2-[bis(2-chloroethyl)amino]ethyl hexanoate

C12H23Cl2NO2 — CID 14580000

IUPAC2-[bis(2-chloroethyl)amino]ethyl hexanoate
SMILESCCCCCC(=O)OCCN(CCCl)CCCl
InChIInChI=1S/C12H23Cl2NO2/c1-2-3-4-5-12(16)17-11-10-15(8-6-13)9-7-14/h2-11H2,1H3
InChIKeyFTWTYBKOXAOBAB-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.89
Rot. Bonds11

About 2-[bis(2-chloroethyl)amino]ethyl hexanoate

2-[bis(2-chloroethyl)amino]ethyl hexanoate (PubChem CID 14580000) has the molecular formula C12H23Cl2NO2 and a molecular weight of 284.23 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]ethyl hexanoate.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]ethyl hexanoate
PubChem CID14580000
Molecular FormulaC12H23Cl2NO2
Molecular Weight284.23 g/mol
Exact Mass283.11
IUPAC Name2-[bis(2-chloroethyl)amino]ethyl hexanoate
SMILESCCCCCC(=O)OCCN(CCCl)CCCl
InChIInChI=1S/C12H23Cl2NO2/c1-2-3-4-5-12(16)17-11-10-15(8-6-13)9-7-14/h2-11H2,1H3
InChIKeyFTWTYBKOXAOBAB-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
CID 129286273
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
CID 171586145
2-[3-(diethylamino)propyl-(2-dodecanoyloxyethyl)amino]ethyl dodecanoate
CID 87792051
2-chloroethyl heptadecanoate
CID 527774
pentyl 5-chloropentanoate
CID 522389
3-chloropropyl tridecanoate
CID 162712802
2-(diethylamino)ethyl pentanoate
CID 14795466
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]ethyl hexanoate?
The IUPAC name of 2-[bis(2-chloroethyl)amino]ethyl hexanoate (CID 14580000) is 2-[bis(2-chloroethyl)amino]ethyl hexanoate.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]ethyl hexanoate?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]ethyl hexanoate is CCCCCC(=O)OCCN(CCCl)CCCl.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]ethyl hexanoate?
The InChIKey is FTWTYBKOXAOBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23Cl2NO2/c1-2-3-4-5-12(16)17-11-10-15(8-6-13)9-7-14/h2-11H2,1H3.
What are the key properties of 2-[bis(2-chloroethyl)amino]ethyl hexanoate?
2-[bis(2-chloroethyl)amino]ethyl hexanoate has a molecular weight of 284.23 g/mol, XLogP of 2.89, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]ethyl hexanoate is sourced from PubChem (CID 14580000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).