1-chloro-N-prop-2-enylbutan-2-amine

C7H14ClN — CID 65026839

IUPAC1-chloro-N-prop-2-enylbutan-2-amine
SMILESC=CCNC(CC)CCl
InChIInChI=1S/C7H14ClN/c1-3-5-9-7(4-2)6-8/h3,7,9H,1,4-6H2,2H3
InChIKeyJDQXDNJYRMOSRX-UHFFFAOYSA-N
MW147.65 g/mol
LogP1.78
Rot. Bonds5

About 1-chloro-N-prop-2-enylbutan-2-amine

1-chloro-N-prop-2-enylbutan-2-amine (PubChem CID 65026839) has the molecular formula C7H14ClN and a molecular weight of 147.65 g/mol. Its IUPAC name is 1-chloro-N-prop-2-enylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-prop-2-enylbutan-2-amine
PubChem CID65026839
Molecular FormulaC7H14ClN
Molecular Weight147.65 g/mol
Exact Mass147.08
IUPAC Name1-chloro-N-prop-2-enylbutan-2-amine
SMILESC=CCNC(CC)CCl
InChIInChI=1S/C7H14ClN/c1-3-5-9-7(4-2)6-8/h3,7,9H,1,4-6H2,2H3
InChIKeyJDQXDNJYRMOSRX-UHFFFAOYSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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 1-chloro-N-prop-2-enylbutan-2-amine?
The IUPAC name of 1-chloro-N-prop-2-enylbutan-2-amine (CID 65026839) is 1-chloro-N-prop-2-enylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-prop-2-enylbutan-2-amine?
The canonical SMILES for 1-chloro-N-prop-2-enylbutan-2-amine is C=CCNC(CC)CCl.
What is the InChIKey of 1-chloro-N-prop-2-enylbutan-2-amine?
The InChIKey is JDQXDNJYRMOSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14ClN/c1-3-5-9-7(4-2)6-8/h3,7,9H,1,4-6H2,2H3.
What are the key properties of 1-chloro-N-prop-2-enylbutan-2-amine?
1-chloro-N-prop-2-enylbutan-2-amine has a molecular weight of 147.65 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-prop-2-enylbutan-2-amine is sourced from PubChem (CID 65026839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).