(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine

C11H22ClNO — CID 81429272

IUPAC(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine
SMILESCC(C)CCOCCNC/C=C/CCl
InChIInChI=1S/C11H22ClNO/c1-11(2)5-9-14-10-8-13-7-4-3-6-12/h3-4,11,13H,5-10H2,1-2H3/b4-3+
InChIKeyHSIUNVHZJZVSAQ-ONEGZZNKSA-N
MW219.76 g/mol
LogP2.43
Rot. Bonds9

About (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine

(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine (PubChem CID 81429272) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine
PubChem CID81429272
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine
SMILESCC(C)CCOCCNC/C=C/CCl
InChIInChI=1S/C11H22ClNO/c1-11(2)5-9-14-10-8-13-7-4-3-6-12/h3-4,11,13H,5-10H2,1-2H3/b4-3+
InChIKeyHSIUNVHZJZVSAQ-ONEGZZNKSA-N
XLogP2.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.43
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 107319913
N-ethyl-2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155459726
N-ethyl-2-[2-(3-methylbutoxy)ethoxy]ethanamine
CID 62336857
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258
2-[2-(3-methylbutoxy)ethylamino]ethanol
CID 61483708
N-[2-(2-chloroethoxy)ethyl]-3-methylbutan-1-amine
CID 65024429
3-methyl-N-[2-(3-methylbutoxy)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905338
(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine
CID 81429259
N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 61483947
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
1-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]propan-2-amine
CID 65026289
N-[2-(3-methylbutoxy)ethyl]but-3-yn-1-amine
CID 63656269

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine (CID 81429272) is (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine is CC(C)CCOCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine?
The InChIKey is HSIUNVHZJZVSAQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-11(2)5-9-14-10-8-13-7-4-3-6-12/h3-4,11,13H,5-10H2,1-2H3/b4-3+.
What are the key properties of (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine has a molecular weight of 219.76 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine is sourced from PubChem (CID 81429272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).