N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine

C13H28ClNO — CID 63389719

IUPACN-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
SMILESCCCCN(CCCl)CCOCCC(C)C
InChIInChI=1S/C13H28ClNO/c1-4-5-8-15(9-7-14)10-12-16-11-6-13(2)3/h13H,4-12H2,1-3H3
InChIKeyDRWGYUSXHZHMSE-UHFFFAOYSA-N
MW249.83 g/mol
LogP3.39
Rot. Bonds11

About N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine

N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine (PubChem CID 63389719) has the molecular formula C13H28ClNO and a molecular weight of 249.83 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
PubChem CID63389719
Molecular FormulaC13H28ClNO
Molecular Weight249.83 g/mol
Exact Mass249.19
IUPAC NameN-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine
SMILESCCCCN(CCCl)CCOCCC(C)C
InChIInChI=1S/C13H28ClNO/c1-4-5-8-15(9-7-14)10-12-16-11-6-13(2)3/h13H,4-12H2,1-3H3
InChIKeyDRWGYUSXHZHMSE-UHFFFAOYSA-N
XLogP3.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.83
LogP ≤ 53.39
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine (CID 63389719) is N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine is CCCCN(CCCl)CCOCCC(C)C.
What is the InChIKey of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine?
The InChIKey is DRWGYUSXHZHMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClNO/c1-4-5-8-15(9-7-14)10-12-16-11-6-13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine?
N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine has a molecular weight of 249.83 g/mol, XLogP of 3.39, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[2-(3-methylbutoxy)ethyl]butan-1-amine is sourced from PubChem (CID 63389719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).