N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide

C8H14ClNO — CID 87146687

IUPACN-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C(C)(C)Cl
InChIInChI=1S/C8H14ClNO/c1-5-7(11)10-6(2)8(3,4)9/h5-6H,1H2,2-4H3,(H,10,11)
InChIKeyWOTBKDPQLUDWGQ-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.69
Rot. Bonds3

About N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide

N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide (PubChem CID 87146687) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
PubChem CID87146687
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC NameN-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C(C)(C)Cl
InChIInChI=1S/C8H14ClNO/c1-5-7(11)10-6(2)8(3,4)9/h5-6H,1H2,2-4H3,(H,10,11)
InChIKeyWOTBKDPQLUDWGQ-UHFFFAOYSA-N
XLogP1.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide
CID 87146686
N-(3-hydroxy-3-methylbutan-2-yl)prop-2-enamide
CID 130862795
N-(2,2,4-trimethylpentan-3-yl)prop-2-enamide
CID 23505015
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
N-[3-(2,3-dimethylbutoxy)-3-methylbutan-2-yl]prop-2-enamide
CID 142409131
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid
CID 22111436
N-[(2S)-1,2-dihydroxy-2-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 129044406
azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174724043
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
CID 154611699

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide (CID 87146687) is N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide is C=CC(=O)NC(C)C(C)(C)Cl.
What is the InChIKey of N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide?
The InChIKey is WOTBKDPQLUDWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-5-7(11)10-6(2)8(3,4)9/h5-6H,1H2,2-4H3,(H,10,11).
What are the key properties of N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide?
N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide has a molecular weight of 175.66 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-3-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 87146687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).