2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid

C14H17ClN2O4 — CID 115439349

IUPAC2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Cl)ccc2C(=O)O)CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-9-1-2-10(12(18)19)11(7-9)17-13(20)14(8-16)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,20)(H,18,19)
InChIKeyJAURBALNANVXBX-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.73
Rot. Bonds4

About 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid (PubChem CID 115439349) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
PubChem CID115439349
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid
SMILESNCC1(C(=O)Nc2cc(Cl)ccc2C(=O)O)CCOCC1
InChIInChI=1S/C14H17ClN2O4/c15-9-1-2-10(12(18)19)11(7-9)17-13(20)14(8-16)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,20)(H,18,19)
InChIKeyJAURBALNANVXBX-UHFFFAOYSA-N
XLogP1.73
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-chlorobenzoic acid
CID 115439336
2-[(4-aminooxane-4-carbonyl)amino]-4-chlorobenzoic acid
CID 115294490
4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide
CID 107625438
2-[(1-aminocyclobutanecarbonyl)amino]-4-chlorobenzoic acid
CID 81171627
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
1-(aminomethyl)-N-(2,5-dichlorophenyl)cycloheptane-1-carboxamide
CID 115443708
4-(aminomethyl)-N-(2-carbamoylphenyl)oxane-4-carboxamide
CID 115438930
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
1-(aminomethyl)-N-(4-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 115452488
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid?
The IUPAC name of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid (CID 115439349) is 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid?
The canonical SMILES for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid is NCC1(C(=O)Nc2cc(Cl)ccc2C(=O)O)CCOCC1.
What is the InChIKey of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid?
The InChIKey is JAURBALNANVXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-9-1-2-10(12(18)19)11(7-9)17-13(20)14(8-16)3-5-21-6-4-14/h1-2,7H,3-6,8,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid?
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid has a molecular weight of 312.75 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-4-chlorobenzoic acid is sourced from PubChem (CID 115439349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).