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

C8H16ClNO — CID 81429259

IUPAC(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine
SMILESCOCCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-11-8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyMPVGLJDEQOWBSI-NSCUHMNNSA-N
MW177.68 g/mol
LogP1.41
Rot. Bonds7

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

(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine (PubChem CID 81429259) has the molecular formula C8H16ClNO and a molecular weight of 177.68 g/mol. Its IUPAC name is (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine
PubChem CID81429259
Molecular FormulaC8H16ClNO
Molecular Weight177.68 g/mol
Exact Mass177.09
IUPAC Name(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine
SMILESCOCCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-11-8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+
InChIKeyMPVGLJDEQOWBSI-NSCUHMNNSA-N
XLogP1.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.68
LogP ≤ 51.41
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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Related Compounds

N-(3-methoxypropyl)but-2-en-1-amine
CID 141114673
(E)-4-chloro-N-[2-(3-methylbutoxy)ethyl]but-2-en-1-amine
CID 81429272
N-[(E)-4-chlorobut-2-enyl]-2-methoxyethanesulfonamide
CID 81429777
(E)-4-chloro-N-(3-phenylpropyl)but-2-en-1-amine
CID 81429531
2,3-dichloro-N-(3-methoxypropyl)prop-2-en-1-amine
CID 79167154
3-(2-chloroethoxy)-N-[2-(3-methoxypropoxy)ethyl]propan-1-amine
CID 106306027
N'-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 54808435
N-[(E)-4-chlorobut-2-enyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 81430248
3-methoxy-N-[2-(2-propoxyethoxy)ethyl]propan-1-amine
CID 63685704
2-(3-methoxypropylamino)acetyl chloride
CID 174793252
2-chloro-3-methoxy-N-(3-methoxypropyl)propan-1-amine
CID 65023754
3-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propan-1-amine
CID 104561644

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine (CID 81429259) is (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine is COCCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine?
The InChIKey is MPVGLJDEQOWBSI-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-11-8-4-7-10-6-3-2-5-9/h2-3,10H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine?
(E)-4-chloro-N-(3-methoxypropyl)but-2-en-1-amine has a molecular weight of 177.68 g/mol, XLogP of 1.41, 7 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-methoxypropyl)but-2-en-1-amine is sourced from PubChem (CID 81429259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).