2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine

C12H26ClNO — CID 106117140

IUPAC2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine
SMILESCCCC(CCCl)CNCCCOCC
InChIInChI=1S/C12H26ClNO/c1-3-6-12(7-8-13)11-14-9-5-10-15-4-2/h12,14H,3-11H2,1-2H3
InChIKeyQDKLYJQFHKCWMD-UHFFFAOYSA-N
MW235.80 g/mol
LogP3.05
Rot. Bonds11

About 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine

2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine (PubChem CID 106117140) has the molecular formula C12H26ClNO and a molecular weight of 235.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine
PubChem CID106117140
Molecular FormulaC12H26ClNO
Molecular Weight235.80 g/mol
Exact Mass235.17
IUPAC Name2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine
SMILESCCCC(CCCl)CNCCCOCC
InChIInChI=1S/C12H26ClNO/c1-3-6-12(7-8-13)11-14-9-5-10-15-4-2/h12,14H,3-11H2,1-2H3
InChIKeyQDKLYJQFHKCWMD-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.80
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(2-chloroethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-1-amine
CID 106117233
2-(2-chloroethyl)-N-(cyclopropylmethyl)pentan-1-amine
CID 106117073
2-(2-chloroethyl)-N-(2-methylpentyl)pentan-1-amine
CID 106117203
2-(2-chloroethyl)-N-(2,2-difluoroethyl)pentan-1-amine
CID 106117170
1-N-(3-ethoxypropyl)propane-1,2-diamine
CID 62568793
N-(3-ethoxypropyl)-2,3-dimethylbutan-1-amine
CID 65175065
N-(3-ethoxypropyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 65175780
N,2-dipropylpentan-1-amine
CID 62530512
1-N-(3-ethoxypropyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 62558176
N-(3-ethoxypropyl)-2-methoxypropan-1-amine
CID 62565576
1-N-(3-ethoxypropyl)-2-N-methyl-2-N-propylpropane-1,2-diamine
CID 62568786
N,N'-bis(4-aminobutyl)-2-(6-ethoxyhexyl)propane-1,3-diamine
CID 21130743

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine?
The IUPAC name of 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine (CID 106117140) is 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine.
What is the SMILES notation for 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine?
The canonical SMILES for 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine is CCCC(CCCl)CNCCCOCC.
What is the InChIKey of 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine?
The InChIKey is QDKLYJQFHKCWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO/c1-3-6-12(7-8-13)11-14-9-5-10-15-4-2/h12,14H,3-11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine?
2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine has a molecular weight of 235.80 g/mol, XLogP of 3.05, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-N-(3-ethoxypropyl)pentan-1-amine is sourced from PubChem (CID 106117140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).