N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine

C9H20ClNO — CID 65024429

IUPACN-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCOCCCl
InChIInChI=1S/C9H20ClNO/c1-9(2)3-5-11-6-8-12-7-4-10/h9,11H,3-8H2,1-2H3
InChIKeyXQKAWMBXQYDMPJ-UHFFFAOYSA-N
MW193.72 g/mol
LogP1.88
Rot. Bonds8

About N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine

N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine (PubChem CID 65024429) has the molecular formula C9H20ClNO and a molecular weight of 193.72 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine
PubChem CID65024429
Molecular FormulaC9H20ClNO
Molecular Weight193.72 g/mol
Exact Mass193.12
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCOCCCl
InChIInChI=1S/C9H20ClNO/c1-9(2)3-5-11-6-8-12-7-4-10/h9,11H,3-8H2,1-2H3
InChIKeyXQKAWMBXQYDMPJ-UHFFFAOYSA-N
XLogP1.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.72
LogP ≤ 51.88
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'}

Analyze N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine 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

3-methyl-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butan-1-amine
CID 142623061
2-[2-(3-methylbutylamino)ethoxy]ethanol
CID 28727325
5-chloro-N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 107319913
N-(3-chloropropyl)-3-methylbutan-1-amine
CID 60668752
N-[2-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]ethyl]propan-1-amine
CID 166800536
2-[2-(3-methylbutoxy)ethylamino]ethanol
CID 61483708
N-[2-(2-chloroethoxy)ethyl]-4-methoxybutan-1-amine
CID 104649724
(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine
CID 81429272
N-ethyl-2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155459726
5-methyl-N-[3-(4-methylpentoxy)propyl]hexan-1-amine
CID 163400443
N-ethyl-2-[2-(3-methylbutoxy)ethoxy]ethanamine
CID 62336857
2-methyl-N-[2-(4-methylpentoxy)ethyl]propan-1-amine;molecular hydrogen
CID 157169252

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine (CID 65024429) is N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine is CC(C)CCNCCOCCCl.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine?
The InChIKey is XQKAWMBXQYDMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO/c1-9(2)3-5-11-6-8-12-7-4-10/h9,11H,3-8H2,1-2H3.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine?
N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine has a molecular weight of 193.72 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 65024429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).