N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine

C9H18ClN — CID 77051683

IUPACN-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine
SMILESCCC(C)N(C)CC=CCCl
InChIInChI=1S/C9H18ClN/c1-4-9(2)11(3)8-6-5-7-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVAFAIUJJCCMTQQ-UHFFFAOYSA-N
MW175.70 g/mol
LogP2.51
Rot. Bonds5

About N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine

N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine (PubChem CID 77051683) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine
PubChem CID77051683
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC NameN-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine
SMILESCCC(C)N(C)CC=CCCl
InChIInChI=1S/C9H18ClN/c1-4-9(2)11(3)8-6-5-7-10/h5-6,9H,4,7-8H2,1-3H3
InChIKeyVAFAIUJJCCMTQQ-UHFFFAOYSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylbut-2-en-1-amine?
The IUPAC name of N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine (CID 77051683) is N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine?
The canonical SMILES for N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine is CCC(C)N(C)CC=CCCl.
What is the InChIKey of N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine?
The InChIKey is VAFAIUJJCCMTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN/c1-4-9(2)11(3)8-6-5-7-10/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine?
N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine has a molecular weight of 175.70 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-methylbut-2-en-1-amine is sourced from PubChem (CID 77051683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).