4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide

C13H19ClN2O2 — CID 104593499

IUPAC4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCNCC(C)O)ccc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9-7-11(3-4-12(9)14)13(18)16-6-5-15-8-10(2)17/h3-4,7,10,15,17H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyXHQLHVWETOVKCZ-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.35
Rot. Bonds6

About 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide

4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide (PubChem CID 104593499) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide
PubChem CID104593499
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCNCC(C)O)ccc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-9-7-11(3-4-12(9)14)13(18)16-6-5-15-8-10(2)17/h3-4,7,10,15,17H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyXHQLHVWETOVKCZ-UHFFFAOYSA-N
XLogP1.35
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 104593713
4-chloro-3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 107990807
3,5-dichloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 113430430
N-(2-aminoethyl)-4-chloro-3-methylbenzamide;hydrochloride
CID 119385642
4-bromo-3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 113430397
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
4-chloro-N-(3-iodopropyl)-3-methylbenzamide
CID 114504083
3-N-[2-(2-hydroxypropylamino)ethyl]benzene-1,3-dicarboxamide
CID 104593481
4-chloro-N-(2-cyanopropyl)-3-methylbenzamide
CID 112699238
4-chloro-N-(6-hydroxyhexyl)-3-methylbenzamide
CID 103919086
3-bromo-5-chloro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 107940200
N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzamide
CID 113430408

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide?
The IUPAC name of 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide (CID 104593499) is 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide is Cc1cc(C(=O)NCCNCC(C)O)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide?
The InChIKey is XHQLHVWETOVKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-9-7-11(3-4-12(9)14)13(18)16-6-5-15-8-10(2)17/h3-4,7,10,15,17H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide?
4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide has a molecular weight of 270.76 g/mol, XLogP of 1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-hydroxypropylamino)ethyl]-3-methylbenzamide is sourced from PubChem (CID 104593499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).