N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide

C13H24ClNO2 — CID 114305527

IUPACN-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
SMILESCC(C)C(CCl)NC(=O)CCC1CCCCO1
InChIInChI=1S/C13H24ClNO2/c1-10(2)12(9-14)15-13(16)7-6-11-5-3-4-8-17-11/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyPGBXDHOPQZXVKX-UHFFFAOYSA-N
MW261.79 g/mol
LogP2.72
Rot. Bonds6

About N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide

N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide (PubChem CID 114305527) has the molecular formula C13H24ClNO2 and a molecular weight of 261.79 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
PubChem CID114305527
Molecular FormulaC13H24ClNO2
Molecular Weight261.79 g/mol
Exact Mass261.15
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
SMILESCC(C)C(CCl)NC(=O)CCC1CCCCO1
InChIInChI=1S/C13H24ClNO2/c1-10(2)12(9-14)15-13(16)7-6-11-5-3-4-8-17-11/h10-12H,3-9H2,1-2H3,(H,15,16)
InChIKeyPGBXDHOPQZXVKX-UHFFFAOYSA-N
XLogP2.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.79
LogP ≤ 52.72
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-(1-chloropropan-2-yl)-3-(oxan-2-yl)propanamide
CID 114299597
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
N-(1-chloro-4-methylpentan-2-yl)-3-(oxan-2-yl)propanamide
CID 113272518
N-(1-bromo-4-methylpentan-3-yl)-3-(oxolan-2-yl)propanamide
CID 106355140
N-(1-chloro-3-methoxypropan-2-yl)-3-(oxan-2-yl)propanamide
CID 106183350
methyl 2-[3-(oxan-2-yl)propanoylamino]propanoate
CID 63953576
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 77038460
N-[(2S)-2-hydroxypropyl]-3-(oxan-2-yl)propanamide
CID 83030976
N-(1-amino-4,4-dimethylpentan-3-yl)-3-(oxan-2-yl)propanamide
CID 106356996
N-(2-chloropropyl)-3-(oxolan-2-yl)propanamide
CID 114296653
(2R)-N,N-dimethyl-2-[3-[(2S)-oxolan-2-yl]propanoylamino]propanamide
CID 94114407
N-(1-chloropropan-2-yl)-N-methyl-3-(oxan-2-yl)propanamide
CID 104555648

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide (CID 114305527) is N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide is CC(C)C(CCl)NC(=O)CCC1CCCCO1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide?
The InChIKey is PGBXDHOPQZXVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO2/c1-10(2)12(9-14)15-13(16)7-6-11-5-3-4-8-17-11/h10-12H,3-9H2,1-2H3,(H,15,16).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide?
N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide has a molecular weight of 261.79 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 114305527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).