N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide

C14H20ClNO2 — CID 63390870

IUPACN-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(O)c(C(=O)N(CCCCl)C(C)C)c1
InChIInChI=1S/C14H20ClNO2/c1-10(2)16(8-4-7-15)14(18)12-9-11(3)5-6-13(12)17/h5-6,9-10,17H,4,7-8H2,1-3H3
InChIKeyMDFAFASOXPLKNF-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.18
Rot. Bonds5

About N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide

N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide (PubChem CID 63390870) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
PubChem CID63390870
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(O)c(C(=O)N(CCCCl)C(C)C)c1
InChIInChI=1S/C14H20ClNO2/c1-10(2)16(8-4-7-15)14(18)12-9-11(3)5-6-13(12)17/h5-6,9-10,17H,4,7-8H2,1-3H3
InChIKeyMDFAFASOXPLKNF-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N-(2-hydroxyethyl)-5-methyl-N-propan-2-ylbenzamide
CID 43573156
N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide
CID 63393752
N-(3-amino-3-sulfanylidenepropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide
CID 54997894
N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107725804
N-(3-chloropropyl)-4-fluoro-2-hydroxy-N-propan-2-ylbenzamide
CID 107016692
5-chloro-2-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 43573260
N-(3-chloropropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 63391141
5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 107729713
N-(3-chloropropyl)-2-fluoro-N-propan-2-ylbenzamide
CID 63390556
2-bromo-5-methyl-N-pentyl-N-propan-2-ylbenzamide
CID 81109662
N-(3-chloropropyl)-2-methyl-5-nitro-N-propan-2-ylbenzamide
CID 63390779
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide (CID 63390870) is N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide is Cc1ccc(O)c(C(=O)N(CCCCl)C(C)C)c1.
What is the InChIKey of N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide?
The InChIKey is MDFAFASOXPLKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)16(8-4-7-15)14(18)12-9-11(3)5-6-13(12)17/h5-6,9-10,17H,4,7-8H2,1-3H3.
What are the key properties of N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide?
N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide has a molecular weight of 269.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-2-hydroxy-5-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 63390870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).