N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide

C16H24ClNO2 — CID 114304633

IUPACN-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H24ClNO2/c1-5-16(6-2,11-17)18-15(19)13-7-9-14(10-8-13)20-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyWBCDZUFWWBFUGS-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.00
Rot. Bonds7

About N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide

N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide (PubChem CID 114304633) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide
PubChem CID114304633
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide
SMILESCCC(CC)(CCl)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C16H24ClNO2/c1-5-16(6-2,11-17)18-15(19)13-7-9-14(10-8-13)20-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyWBCDZUFWWBFUGS-UHFFFAOYSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.00
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

N-(2-methylbutan-2-yl)-4-propan-2-yloxybenzamide
CID 56920644
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethoxybenzamide
CID 107867677
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-propan-2-yloxybenzamide
CID 107866608
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
N-(2-hydroxy-2-methylbutyl)-4-propan-2-yloxybenzamide
CID 65114317
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-[3-(aminomethyl)pentan-3-yl]-3-propan-2-yloxybenzamide
CID 63767069
N-[(2S)-butan-2-yl]-4-propan-2-yloxybenzamide
CID 40772005
N-[3-(chloromethyl)pentan-3-yl]-1H-pyrazole-4-carboxamide
CID 114304571
N'-butanoyl-4-propan-2-yloxybenzohydrazide
CID 17340325
2-amino-2-methyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 116557003
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 103602335

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide (CID 114304633) is N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide is CCC(CC)(CCl)NC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide?
The InChIKey is WBCDZUFWWBFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-16(6-2,11-17)18-15(19)13-7-9-14(10-8-13)20-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,18,19).
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide?
N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide has a molecular weight of 297.83 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 114304633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).