3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid

C23H28ClNO5 — CID 44667641

IUPAC3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid
SMILESClc1ccc(C(CCNCC2CCCO2)Cc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26ClNO.C2H2O4/c22-20-10-8-18(9-11-20)19(15-17-5-2-1-3-6-17)12-13-23-16-21-7-4-14-24-21;3-1(4)2(5)6/h1-3,5-6,8-11,19,21,23H,4,7,12-16H2;(H,3,4)(H,5,6)
InChIKeyGZEADKYFDRYHEW-UHFFFAOYSA-N
MW433.93 g/mol
LogP3.98
Rot. Bonds8

About 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid

3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid (PubChem CID 44667641) has the molecular formula C23H28ClNO5 and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid
PubChem CID44667641
Molecular FormulaC23H28ClNO5
Molecular Weight433.93 g/mol
Exact Mass433.17
IUPAC Name3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid
SMILESClc1ccc(C(CCNCC2CCCO2)Cc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26ClNO.C2H2O4/c22-20-10-8-18(9-11-20)19(15-17-5-2-1-3-6-17)12-13-23-16-21-7-4-14-24-21;3-1(4)2(5)6/h1-3,5-6,8-11,19,21,23H,4,7,12-16H2;(H,3,4)(H,5,6)
InChIKeyGZEADKYFDRYHEW-UHFFFAOYSA-N
XLogP3.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 53.98
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

2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
(2S)-2-[[3-[(oxolan-2-ylmethylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23884725
N-[(3R)-5-hydroxy-3-phenylpentyl]-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99872934
1-(4-chlorophenyl)-2-(oxan-2-ylmethylamino)ethanol
CID 55014099
N'-[(4-chlorophenyl)methyl]-N'-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 62557923
4-[[2-(oxolan-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 120547201
1-[1-(4-chlorophenyl)propyl]-3-(oxolan-2-ylmethyl)urea
CID 17182016
2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133237757
N-[2-(3-chlorophenyl)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994281
2-[(4-chlorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 113219525
3-(4-chlorophenyl)-4-methyl-N-(oxolan-2-ylmethyl)pentanamide
CID 110297555

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid?
The IUPAC name of 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid (CID 44667641) is 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid?
The canonical SMILES for 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid is Clc1ccc(C(CCNCC2CCCO2)Cc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid?
The InChIKey is GZEADKYFDRYHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO.C2H2O4/c22-20-10-8-18(9-11-20)19(15-17-5-2-1-3-6-17)12-13-23-16-21-7-4-14-24-21;3-1(4)2(5)6/h1-3,5-6,8-11,19,21,23H,4,7,12-16H2;(H,3,4)(H,5,6).
What are the key properties of 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid?
3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid has a molecular weight of 433.93 g/mol, XLogP of 3.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-4-phenylbutan-1-amine;oxalic acid is sourced from PubChem (CID 44667641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).