N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine

C11H22ClNO — CID 77051577

IUPACN-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine
SMILESCCC(C)N(CC=CCCl)CCOC
InChIInChI=1S/C11H22ClNO/c1-4-11(2)13(9-10-14-3)8-6-5-7-12/h5-6,11H,4,7-10H2,1-3H3
InChIKeyNXMBOPLLBMMVEA-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.53
Rot. Bonds8

About N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine

N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine (PubChem CID 77051577) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine
PubChem CID77051577
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC NameN-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine
SMILESCCC(C)N(CC=CCCl)CCOC
InChIInChI=1S/C11H22ClNO/c1-4-11(2)13(9-10-14-3)8-6-5-7-12/h5-6,11H,4,7-10H2,1-3H3
InChIKeyNXMBOPLLBMMVEA-UHFFFAOYSA-N
XLogP2.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine?
The IUPAC name of N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine (CID 77051577) is N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine?
The canonical SMILES for N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine is CCC(C)N(CC=CCCl)CCOC.
What is the InChIKey of N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine?
The InChIKey is NXMBOPLLBMMVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-4-11(2)13(9-10-14-3)8-6-5-7-12/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine?
N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine has a molecular weight of 219.76 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-(2-methoxyethyl)but-2-en-1-amine is sourced from PubChem (CID 77051577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).