N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide

C12H16ClFN2O — CID 117045005

IUPACN-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide
SMILESCc1cc(Cl)c(C(=O)N(C)CCCN)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-8-6-10(13)9(7-11(8)14)12(17)16(2)5-3-4-15/h6-7H,3-5,15H2,1-2H3
InChIKeyCYHBFTSCUGNOOI-UHFFFAOYSA-N
MW258.72 g/mol
LogP2.21
Rot. Bonds4

About N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide

N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide (PubChem CID 117045005) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide
PubChem CID117045005
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC NameN-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide
SMILESCc1cc(Cl)c(C(=O)N(C)CCCN)cc1F
InChIInChI=1S/C12H16ClFN2O/c1-8-6-10(13)9(7-11(8)14)12(17)16(2)5-3-4-15/h6-7H,3-5,15H2,1-2H3
InChIKeyCYHBFTSCUGNOOI-UHFFFAOYSA-N
XLogP2.21
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-fluoro-N-(3-hydroxypropyl)-N,4-dimethylbenzamide
CID 117045026
2-chloro-5-fluoro-N,4-dimethyl-N-[3-(methylamino)propyl]benzamide
CID 117045006
2-chloro-5-fluoro-N,4-dimethyl-N-(2-oxopropyl)benzamide
CID 117045039
N-(5-aminopentyl)-2,4-difluoro-N,5-dimethylbenzamide
CID 107206627
N-(3-aminopropyl)-2-chloro-5-hydroxy-N-methylbenzamide
CID 106499987
2,4-dichloro-5-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107202624
N-(3-aminopropyl)-4-fluoro-N,3-dimethylbenzamide
CID 63209165
N-(2-aminoethyl)-2-chloro-4-fluoro-N-methylbenzamide
CID 62686238
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
N-butyl-2-chloro-4-fluoro-N-methyl-5-sulfamoylbenzamide
CID 65373674
N-(3-aminopropyl)-4-hydroxy-N,2-dimethylbenzamide
CID 107670497
N-(2-aminoethyl)-2-chloro-4-fluoro-5-methylbenzamide
CID 119382876

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide?
The IUPAC name of N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide (CID 117045005) is N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide is Cc1cc(Cl)c(C(=O)N(C)CCCN)cc1F.
What is the InChIKey of N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide?
The InChIKey is CYHBFTSCUGNOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O/c1-8-6-10(13)9(7-11(8)14)12(17)16(2)5-3-4-15/h6-7H,3-5,15H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide?
N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide has a molecular weight of 258.72 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-chloro-5-fluoro-N,4-dimethylbenzamide is sourced from PubChem (CID 117045005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).