4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid

C20H24ClNO5 — CID 2935831

IUPAC4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
SMILESClc1ccc(OCCCCNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H22ClNO.C2H2O4/c19-17-8-10-18(11-9-17)21-15-5-4-13-20-14-12-16-6-2-1-3-7-16;3-1(4)2(5)6/h1-3,6-11,20H,4-5,12-15H2;(H,3,4)(H,5,6)
InChIKeyBNLQEMVMQCAJJU-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.49
Rot. Bonds9

About 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid

4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid (PubChem CID 2935831) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
PubChem CID2935831
Molecular FormulaC20H24ClNO5
Molecular Weight393.87 g/mol
Exact Mass393.13
IUPAC Name4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
SMILESClc1ccc(OCCCCNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H22ClNO.C2H2O4/c19-17-8-10-18(11-9-17)21-15-5-4-13-20-14-12-16-6-2-1-3-7-16;3-1(4)2(5)6/h1-3,6-11,20H,4-5,12-15H2;(H,3,4)(H,5,6)
InChIKeyBNLQEMVMQCAJJU-UHFFFAOYSA-N
XLogP3.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.49
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'}

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
4-naphthalen-2-yloxy-N-(2-phenylethyl)butan-1-amine
CID 10064569
4-(2-phenylethylamino)butyl benzoate
CID 70832782
N'-(4-chlorobenzoyl)-4-(2-phenylethoxy)benzohydrazide
CID 4956611
2-(4-chlorophenyl)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130169
5-(4-chlorophenoxy)-N-propylpentan-1-amine
CID 62454599
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
N-chloro-2-[4-(4-phenylbutoxy)phenyl]ethanamine
CID 89281693
N-[4-(4-chlorophenoxy)butyl]-3-(2-hydroxyphenyl)propanamide
CID 31676938
3-(2-phenylethylamino)propyl propanoate
CID 82532105

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid?
The IUPAC name of 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid (CID 2935831) is 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid is Clc1ccc(OCCCCNCCc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid?
The InChIKey is BNLQEMVMQCAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO.C2H2O4/c19-17-8-10-18(11-9-17)21-15-5-4-13-20-14-12-16-6-2-1-3-7-16;3-1(4)2(5)6/h1-3,6-11,20H,4-5,12-15H2;(H,3,4)(H,5,6).
What are the key properties of 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid?
4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid has a molecular weight of 393.87 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 2935831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).