N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid

C19H24ClNO5 — CID 2961435

IUPACN-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid
SMILESCC1CCCCC1NCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H22ClNO.C2H2O4/c1-14-6-2-3-7-17(14)19-12-4-5-13-20-16-10-8-15(18)9-11-16;3-1(4)2(5)6/h8-11,14,17,19H,2-3,6-7,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyCTTKNKQHXCGSPZ-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.05
Rot. Bonds4

About N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid

N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid (PubChem CID 2961435) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid
PubChem CID2961435
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC NameN-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid
SMILESCC1CCCCC1NCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H22ClNO.C2H2O4/c1-14-6-2-3-7-17(14)19-12-4-5-13-20-16-10-8-15(18)9-11-16;3-1(4)2(5)6/h8-11,14,17,19H,2-3,6-7,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyCTTKNKQHXCGSPZ-UHFFFAOYSA-N
XLogP3.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-Chlorophenoxy)-2-butyn-1-yl]isopropylamine oxalate
CID 2961051
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 4242947
N-[3-(2-allyl-4-chlorophenoxy)propyl]-2-butanamine oxalate
CID 2935060
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-butanamine oxalate
CID 2935332
N-benzyl-4-(4-chloro-3-ethylphenoxy)-1-butanamine oxalate
CID 2935623
N-[4-(2-methoxyphenoxy)-2-butyn-1-yl]-2-methylcyclohexanamine oxalate
CID 2961480
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 4355323
1-[3-[3-(4-Chlorophenoxy)propoxy]propyl]-3-methylpiperidine;oxalic acid
CID 49859903
1-[3-[3-(4-Chlorophenoxy)propoxy]propyl]-4-methylpiperidine;oxalic acid
CID 49859904
1-[3-[3-(4-Chlorophenoxy)propoxy]propyl]-3-methylazepane;oxalic acid
CID 49859905
1-[5-(4-Chlorophenoxy)pentyl]-4-methylpiperidine;oxalic acid
CID 127038667
1-[6-(3-Chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid
CID 127038672

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
The IUPAC name of N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid (CID 2961435) is N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid.
What is the SMILES notation for N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
The canonical SMILES for N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid is CC1CCCCC1NCC#CCOc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
The InChIKey is CTTKNKQHXCGSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO.C2H2O4/c1-14-6-2-3-7-17(14)19-12-4-5-13-20-16-10-8-15(18)9-11-16;3-1(4)2(5)6/h8-11,14,17,19H,2-3,6-7,12-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid?
N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid has a molecular weight of 381.86 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)but-2-ynyl]-2-methylcyclohexan-1-amine;oxalic acid is sourced from PubChem (CID 2961435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).