3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid

C17H24ClNO5 — CID 2922806

IUPAC3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCCNC(C)C.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNO.C2H2O4/c1-4-6-13-11-14(16)7-8-15(13)18-10-5-9-17-12(2)3;3-1(4)2(5)6/h4,7-8,11-12,17H,1,5-6,9-10H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyLUPTZDOMPVZNSS-UHFFFAOYSA-N
MW357.83 g/mol
LogP2.99
Rot. Bonds8

About 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid

3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid (PubChem CID 2922806) has the molecular formula C17H24ClNO5 and a molecular weight of 357.83 g/mol. Its IUPAC name is 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
PubChem CID2922806
Molecular FormulaC17H24ClNO5
Molecular Weight357.83 g/mol
Exact Mass357.13
IUPAC Name3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCCNC(C)C.O=C(O)C(=O)O
InChIInChI=1S/C15H22ClNO.C2H2O4/c1-4-6-13-11-14(16)7-8-15(13)18-10-5-9-17-12(2)3;3-1(4)2(5)6/h4,7-8,11-12,17H,1,5-6,9-10H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyLUPTZDOMPVZNSS-UHFFFAOYSA-N
XLogP2.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylaniline
CID 10332272
1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one
CID 10590566
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
CID 2924081
methyl 2-(4-chloro-2-prop-2-enylphenoxy)acetate
CID 69275051
3-(2-bromo-4-chlorophenoxy)-N-prop-2-enylpropan-1-amine;oxalic acid
CID 2924165
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine;oxalic acid
CID 2934611
4-chloro-1-ethoxy-2-prop-2-enylbenzene
CID 91657308
2-(4-chloro-2-prop-2-enylphenoxy)ethyl-dimethylazanium
CID 7413567
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
2-[4-(4-methyl-2-prop-2-enylphenoxy)butylamino]ethanol;oxalic acid
CID 2922603
N-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]cyclopentanamine;oxalic acid
CID 2949000
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid (CID 2922806) is 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid is C=CCc1cc(Cl)ccc1OCCCNC(C)C.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
The InChIKey is LUPTZDOMPVZNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO.C2H2O4/c1-4-6-13-11-14(16)7-8-15(13)18-10-5-9-17-12(2)3;3-1(4)2(5)6/h4,7-8,11-12,17H,1,5-6,9-10H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid?
3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid has a molecular weight of 357.83 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-prop-2-enylphenoxy)-N-propan-2-ylpropan-1-amine;oxalic acid is sourced from PubChem (CID 2922806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).