5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide

C14H18Cl2N2O3 — CID 107186071

IUPAC5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2N2O3/c1-18(8-14(20)2-4-21-5-3-14)13(19)10-6-9(17)7-11(15)12(10)16/h6-7,20H,2-5,8,17H2,1H3
InChIKeyKBYWDPZCERBANB-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.19
Rot. Bonds3

About 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide

5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide (PubChem CID 107186071) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
PubChem CID107186071
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1cc(N)cc(Cl)c1Cl
InChIInChI=1S/C14H18Cl2N2O3/c1-18(8-14(20)2-4-21-5-3-14)13(19)10-6-9(17)7-11(15)12(10)16/h6-7,20H,2-5,8,17H2,1H3
InChIKeyKBYWDPZCERBANB-UHFFFAOYSA-N
XLogP2.19
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951274
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 114948839
5-amino-2,3-dichloro-N-methyl-N-prop-2-enylbenzamide
CID 107185667
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-iodo-N-methylbenzamide
CID 105341207
3-chloro-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951301
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
CID 114951412
3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
3-bromo-5-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105336754
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885

Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The IUPAC name of 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide (CID 107186071) is 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide is CN(CC1(O)CCOCC1)C(=O)c1cc(N)cc(Cl)c1Cl.
What is the InChIKey of 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
The InChIKey is KBYWDPZCERBANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-18(8-14(20)2-4-21-5-3-14)13(19)10-6-9(17)7-11(15)12(10)16/h6-7,20H,2-5,8,17H2,1H3.
What are the key properties of 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide?
5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide has a molecular weight of 333.22 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 107186071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).