N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide

C16H22ClNO2 — CID 107233408

IUPACN-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide
SMILESO=C(CCC1CCCCO1)NCc1ccc(CCl)cc1
InChIInChI=1S/C16H22ClNO2/c17-11-13-4-6-14(7-5-13)12-18-16(19)9-8-15-3-1-2-10-20-15/h4-7,15H,1-3,8-12H2,(H,18,19)
InChIKeyJMOZBHWMJODPPR-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.39
Rot. Bonds6

About N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide

N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide (PubChem CID 107233408) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide
PubChem CID107233408
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide
SMILESO=C(CCC1CCCCO1)NCc1ccc(CCl)cc1
InChIInChI=1S/C16H22ClNO2/c17-11-13-4-6-14(7-5-13)12-18-16(19)9-8-15-3-1-2-10-20-15/h4-7,15H,1-3,8-12H2,(H,18,19)
InChIKeyJMOZBHWMJODPPR-UHFFFAOYSA-N
XLogP3.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.39
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-[(4-hydroxyphenyl)methyl]-3-(oxan-2-yl)propanamide
CID 115621995
N-[[4-(chloromethyl)phenyl]methyl]-3-cyclopentylpropanamide
CID 107233470
3-[(2R)-oxolan-2-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 94097094
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-(oxan-2-yl)propanamide
CID 105061488
N-[2-(chloromethyl)phenyl]-3-(oxan-2-yl)propanamide
CID 114298345
N-(5-chloropentyl)-3-(oxan-2-yl)propanamide
CID 107321014
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2S)-oxolan-2-yl]propanamide
CID 52514252
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(oxan-2-yl)acetamide
CID 110625410
N-(3-aminopropyl)-3-(oxan-2-yl)propanamide
CID 63953300
4-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 63953918
N-[4-(2-chloroethyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 114299310
N-[(5-methylthiophen-2-yl)methyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94184404

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide (CID 107233408) is N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide is O=C(CCC1CCCCO1)NCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide?
The InChIKey is JMOZBHWMJODPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c17-11-13-4-6-14(7-5-13)12-18-16(19)9-8-15-3-1-2-10-20-15/h4-7,15H,1-3,8-12H2,(H,18,19).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide?
N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide has a molecular weight of 295.81 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 107233408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).