(E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine

C10H20ClNO — CID 82943391

IUPAC(E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine
SMILESCCCOCCCNC/C=C/CCl
InChIInChI=1S/C10H20ClNO/c1-2-9-13-10-5-8-12-7-4-3-6-11/h3-4,12H,2,5-10H2,1H3/b4-3+
InChIKeyLSZBHDMMWPBTTC-ONEGZZNKSA-N
MW205.73 g/mol
LogP2.19
Rot. Bonds9

About (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine

(E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine (PubChem CID 82943391) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine
PubChem CID82943391
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Name(E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine
SMILESCCCOCCCNC/C=C/CCl
InChIInChI=1S/C10H20ClNO/c1-2-9-13-10-5-8-12-7-4-3-6-11/h3-4,12H,2,5-10H2,1H3/b4-3+
InChIKeyLSZBHDMMWPBTTC-ONEGZZNKSA-N
XLogP2.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 52.19
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine (CID 82943391) is (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine is CCCOCCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine?
The InChIKey is LSZBHDMMWPBTTC-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H20ClNO/c1-2-9-13-10-5-8-12-7-4-3-6-11/h3-4,12H,2,5-10H2,1H3/b4-3+.
What are the key properties of (E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine?
(E)-4-chloro-N-(3-propoxypropyl)but-2-en-1-amine has a molecular weight of 205.73 g/mol, XLogP of 2.19, 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-(3-propoxypropyl)but-2-en-1-amine is sourced from PubChem (CID 82943391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).