4-chloro-N-propan-2-ylbut-2-en-1-amine

C7H14ClN — CID 123226680

IUPAC4-chloro-N-propan-2-ylbut-2-en-1-amine
SMILESCC(C)NCC=CCCl
InChIInChI=1S/C7H14ClN/c1-7(2)9-6-4-3-5-8/h3-4,7,9H,5-6H2,1-2H3
InChIKeyCEFIFSMRQIQUQN-UHFFFAOYSA-N
MW147.65 g/mol
LogP1.78
Rot. Bonds4

About 4-chloro-N-propan-2-ylbut-2-en-1-amine

4-chloro-N-propan-2-ylbut-2-en-1-amine (PubChem CID 123226680) has the molecular formula C7H14ClN and a molecular weight of 147.65 g/mol. Its IUPAC name is 4-chloro-N-propan-2-ylbut-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-propan-2-ylbut-2-en-1-amine
PubChem CID123226680
Molecular FormulaC7H14ClN
Molecular Weight147.65 g/mol
Exact Mass147.08
IUPAC Name4-chloro-N-propan-2-ylbut-2-en-1-amine
SMILESCC(C)NCC=CCCl
InChIInChI=1S/C7H14ClN/c1-7(2)9-6-4-3-5-8/h3-4,7,9H,5-6H2,1-2H3
InChIKeyCEFIFSMRQIQUQN-UHFFFAOYSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.65
LogP ≤ 51.78
H-Bond Donors ≤ 51
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 4-chloro-N-propan-2-ylbut-2-en-1-amine?
The IUPAC name of 4-chloro-N-propan-2-ylbut-2-en-1-amine (CID 123226680) is 4-chloro-N-propan-2-ylbut-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-propan-2-ylbut-2-en-1-amine?
The canonical SMILES for 4-chloro-N-propan-2-ylbut-2-en-1-amine is CC(C)NCC=CCCl.
What is the InChIKey of 4-chloro-N-propan-2-ylbut-2-en-1-amine?
The InChIKey is CEFIFSMRQIQUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClN/c1-7(2)9-6-4-3-5-8/h3-4,7,9H,5-6H2,1-2H3.
What are the key properties of 4-chloro-N-propan-2-ylbut-2-en-1-amine?
4-chloro-N-propan-2-ylbut-2-en-1-amine has a molecular weight of 147.65 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-propan-2-ylbut-2-en-1-amine is sourced from PubChem (CID 123226680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).