3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol

C10H20ClNO — CID 81430721

IUPAC3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNC/C=C/CCl
InChIInChI=1S/C10H20ClNO/c1-2-10(5-8-13)9-12-7-4-3-6-11/h3-4,10,12-13H,2,5-9H2,1H3/b4-3+
InChIKeyKRTAMPNNTYRRFO-ONEGZZNKSA-N
MW205.73 g/mol
LogP1.78
Rot. Bonds8

About 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol

3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol (PubChem CID 81430721) has the molecular formula C10H20ClNO and a molecular weight of 205.73 g/mol. Its IUPAC name is 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol
PubChem CID81430721
Molecular FormulaC10H20ClNO
Molecular Weight205.73 g/mol
Exact Mass205.12
IUPAC Name3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNC/C=C/CCl
InChIInChI=1S/C10H20ClNO/c1-2-10(5-8-13)9-12-7-4-3-6-11/h3-4,10,12-13H,2,5-9H2,1H3/b4-3+
InChIKeyKRTAMPNNTYRRFO-ONEGZZNKSA-N
XLogP1.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
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 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol (CID 81430721) is 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol is CCC(CCO)CNC/C=C/CCl.
What is the InChIKey of 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol?
The InChIKey is KRTAMPNNTYRRFO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H20ClNO/c1-2-10(5-8-13)9-12-7-4-3-6-11/h3-4,10,12-13H,2,5-9H2,1H3/b4-3+.
What are the key properties of 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol?
3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol has a molecular weight of 205.73 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-4-chlorobut-2-enyl]amino]methyl]pentan-1-ol is sourced from PubChem (CID 81430721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).