3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid

C20H22ClNO3 — CID 122031056

IUPAC3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccccc3Cl)CCOCC2)c1
InChIInChI=1S/C20H22ClNO3/c21-18-7-2-1-6-17(18)20(8-10-25-11-9-20)14-22-13-15-4-3-5-16(12-15)19(23)24/h1-7,12,22H,8-11,13-14H2,(H,23,24)
InChIKeyLNNTUWCMJBKUBX-UHFFFAOYSA-N
MW359.85 g/mol
LogP3.88
Rot. Bonds6

About 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid

3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid (PubChem CID 122031056) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
PubChem CID122031056
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCC2(c3ccccc3Cl)CCOCC2)c1
InChIInChI=1S/C20H22ClNO3/c21-18-7-2-1-6-17(18)20(8-10-25-11-9-20)14-22-13-15-4-3-5-16(12-15)19(23)24/h1-7,12,22H,8-11,13-14H2,(H,23,24)
InChIKeyLNNTUWCMJBKUBX-UHFFFAOYSA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122034798
3-[[[1-(4-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122030975
5-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
CID 119124485
3-[[(4-methyloxan-4-yl)amino]methyl]benzoic acid
CID 103264154
3-[[[1-(4-chlorophenyl)cyclopentyl]methylamino]methyl]benzoic acid
CID 122030663
2-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]acetamide;hydrochloride
CID 119320209
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
3-[[(1-thiophen-2-ylcyclohexyl)methylamino]methyl]benzoic acid
CID 122031530
2-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]-6-methylpyridin-3-ol
CID 119124472
1-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 86941437
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid (CID 122031056) is 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCC2(c3ccccc3Cl)CCOCC2)c1.
What is the InChIKey of 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid?
The InChIKey is LNNTUWCMJBKUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c21-18-7-2-1-6-17(18)20(8-10-25-11-9-20)14-22-13-15-4-3-5-16(12-15)19(23)24/h1-7,12,22H,8-11,13-14H2,(H,23,24).
What are the key properties of 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid?
3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid has a molecular weight of 359.85 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(2-chlorophenyl)oxan-4-yl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).