N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid

C18H26ClNO5 — CID 2935060

IUPACN-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCCNC(C)CC.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNO.C2H2O4/c1-4-7-14-12-15(17)8-9-16(14)19-11-6-10-18-13(3)5-2;3-1(4)2(5)6/h4,8-9,12-13,18H,1,5-7,10-11H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyDRAWQGKDDXNMMJ-UHFFFAOYSA-N
MW371.86 g/mol
LogP3.38
Rot. Bonds9

About N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid

N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid (PubChem CID 2935060) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid
PubChem CID2935060
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC NameN-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid
SMILESC=CCc1cc(Cl)ccc1OCCCNC(C)CC.O=C(O)C(=O)O
InChIInChI=1S/C16H24ClNO.C2H2O4/c1-4-7-14-12-15(17)8-9-16(14)19-11-6-10-18-13(3)5-2;3-1(4)2(5)6/h4,8-9,12-13,18H,1,5-7,10-11H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyDRAWQGKDDXNMMJ-UHFFFAOYSA-N
XLogP3.38
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.38
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

2-(4-((2R)-2-(((2R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid
CID 9841972
Brl 35135
CID 122186
MCPA-dimethylammonium
CID 62420
Mecoprop-dimethylammonium
CID 15177291
Mecoprop diolamine salt
CID 62405
(4-(2-((2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid
CID 2437
N-benzyl-2-(4-chloro-2,6-dimethylphenoxy)ethanamine oxalate
CID 2934159
[4-(4-Chlorophenoxy)-2-butyn-1-yl]isopropylamine oxalate
CID 2961051
(4-{(R)-2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-phenoxy)-acetic acid methyl ester
CID 14823035
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
N-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986854
N-[2-[5-chloro-2-(3-phenylpropoxy)phenyl]ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986865

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid (CID 2935060) is N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid is C=CCc1cc(Cl)ccc1OCCCNC(C)CC.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid?
The InChIKey is DRAWQGKDDXNMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO.C2H2O4/c1-4-7-14-12-15(17)8-9-16(14)19-11-6-10-18-13(3)5-2;3-1(4)2(5)6/h4,8-9,12-13,18H,1,5-7,10-11H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid?
N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid has a molecular weight of 371.86 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-prop-2-enylphenoxy)propyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2935060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).