N-(4-chlorobutan-2-yl)-2-ethylbenzamide

C13H18ClNO — CID 83179695

IUPACN-(4-chlorobutan-2-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(C)CCCl
InChIInChI=1S/C13H18ClNO/c1-3-11-6-4-5-7-12(11)13(16)15-10(2)8-9-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyMBWBGPDMKVBDSU-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.00
Rot. Bonds5

About N-(4-chlorobutan-2-yl)-2-ethylbenzamide

N-(4-chlorobutan-2-yl)-2-ethylbenzamide (PubChem CID 83179695) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-2-ethylbenzamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-2-ethylbenzamide
PubChem CID83179695
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-(4-chlorobutan-2-yl)-2-ethylbenzamide
SMILESCCc1ccccc1C(=O)NC(C)CCCl
InChIInChI=1S/C13H18ClNO/c1-3-11-6-4-5-7-12(11)13(16)15-10(2)8-9-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyMBWBGPDMKVBDSU-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-1-phenylethyl)-2-ethylbenzamide
CID 114300081
2-chloro-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 83178225
N-[2-(2-chloroethyl)pentyl]-2-ethylbenzamide
CID 106117548
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
N-(4-chlorobutan-2-yl)pyridine-4-carboxamide
CID 83178432
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
2,4-dichloro-N-(4-chlorobutan-2-yl)benzamide
CID 83178224
1-N,2-N-bis[(2R)-1-hydroxypropan-2-yl]benzene-1,2-dicarboxamide
CID 786729
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-bromo-N-(4-chlorobutan-2-yl)furan-3-carboxamide
CID 106856184
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-2-ethylbenzamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-2-ethylbenzamide (CID 83179695) is N-(4-chlorobutan-2-yl)-2-ethylbenzamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-2-ethylbenzamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-2-ethylbenzamide is CCc1ccccc1C(=O)NC(C)CCCl.
What is the InChIKey of N-(4-chlorobutan-2-yl)-2-ethylbenzamide?
The InChIKey is MBWBGPDMKVBDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-11-6-4-5-7-12(11)13(16)15-10(2)8-9-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-(4-chlorobutan-2-yl)-2-ethylbenzamide?
N-(4-chlorobutan-2-yl)-2-ethylbenzamide has a molecular weight of 239.75 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-2-ethylbenzamide is sourced from PubChem (CID 83179695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).