1-chloro-2-prop-2-enoxyethanamine;hydrochloride

C5H11Cl2NO — CID 174944456

IUPAC1-chloro-2-prop-2-enoxyethanamine;hydrochloride
SMILESC=CCOCC(N)Cl.Cl
InChIInChI=1S/C5H10ClNO.ClH/c1-2-3-8-4-5(6)7;/h2,5H,1,3-4,7H2;1H
InChIKeyPIIBCTCPMXTKST-UHFFFAOYSA-N
MW172.06 g/mol
LogP1.13
Rot. Bonds4

About 1-chloro-2-prop-2-enoxyethanamine;hydrochloride

1-chloro-2-prop-2-enoxyethanamine;hydrochloride (PubChem CID 174944456) has the molecular formula C5H11Cl2NO and a molecular weight of 172.06 g/mol. Its IUPAC name is 1-chloro-2-prop-2-enoxyethanamine;hydrochloride.

Molecular Properties

Compound Name1-chloro-2-prop-2-enoxyethanamine;hydrochloride
PubChem CID174944456
Molecular FormulaC5H11Cl2NO
Molecular Weight172.06 g/mol
Exact Mass171.02
IUPAC Name1-chloro-2-prop-2-enoxyethanamine;hydrochloride
SMILESC=CCOCC(N)Cl.Cl
InChIInChI=1S/C5H10ClNO.ClH/c1-2-3-8-4-5(6)7;/h2,5H,1,3-4,7H2;1H
InChIKeyPIIBCTCPMXTKST-UHFFFAOYSA-N
XLogP1.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.06
LogP ≤ 51.13
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-prop-2-enoxypropanenitrile
CID 19739900
azane;3-prop-2-enoxyprop-1-ene;hydrochloride
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CID 170724372
ethenamine;3-prop-2-enoxyprop-1-ene
CID 174942640
3-methyl-1-prop-2-enoxy-2-(prop-2-enoxymethyl)butane
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Potassium allyloxide
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1-chloro-2-(chloromethoxy)-3-prop-2-enoxypropane
CID 15277569
1-(2-chloro-3-prop-2-enoxypropyl)pyrrolidine
CID 14371649
CID 155545800
CID 155545800
1-hydrazinyl-3-prop-2-enoxypropan-2-ol
CID 130123997
1,2-dinitroso-3-prop-2-enoxypropane
CID 88888535
(2S)-2-(chloroamino)-3-prop-2-enoxypropanal
CID 88982333

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-prop-2-enoxyethanamine;hydrochloride?
The IUPAC name of 1-chloro-2-prop-2-enoxyethanamine;hydrochloride (CID 174944456) is 1-chloro-2-prop-2-enoxyethanamine;hydrochloride.
What is the SMILES notation for 1-chloro-2-prop-2-enoxyethanamine;hydrochloride?
The canonical SMILES for 1-chloro-2-prop-2-enoxyethanamine;hydrochloride is C=CCOCC(N)Cl.Cl.
What is the InChIKey of 1-chloro-2-prop-2-enoxyethanamine;hydrochloride?
The InChIKey is PIIBCTCPMXTKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClNO.ClH/c1-2-3-8-4-5(6)7;/h2,5H,1,3-4,7H2;1H.
What are the key properties of 1-chloro-2-prop-2-enoxyethanamine;hydrochloride?
1-chloro-2-prop-2-enoxyethanamine;hydrochloride has a molecular weight of 172.06 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-prop-2-enoxyethanamine;hydrochloride is sourced from PubChem (CID 174944456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).