N-butyl-2-(chloromethyl)-2-methylhexanamide

C12H24ClNO — CID 142635332

IUPACN-butyl-2-(chloromethyl)-2-methylhexanamide
SMILESCCCCNC(=O)C(C)(CCl)CCCC
InChIInChI=1S/C12H24ClNO/c1-4-6-8-12(3,10-13)11(15)14-9-7-5-2/h4-10H2,1-3H3,(H,14,15)
InChIKeyTVEVKDRFLUMTLA-UHFFFAOYSA-N
MW233.78 g/mol
LogP3.34
Rot. Bonds8

About N-butyl-2-(chloromethyl)-2-methylhexanamide

N-butyl-2-(chloromethyl)-2-methylhexanamide (PubChem CID 142635332) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is N-butyl-2-(chloromethyl)-2-methylhexanamide.

Molecular Properties

Compound NameN-butyl-2-(chloromethyl)-2-methylhexanamide
PubChem CID142635332
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC NameN-butyl-2-(chloromethyl)-2-methylhexanamide
SMILESCCCCNC(=O)C(C)(CCl)CCCC
InChIInChI=1S/C12H24ClNO/c1-4-6-8-12(3,10-13)11(15)14-9-7-5-2/h4-10H2,1-3H3,(H,14,15)
InChIKeyTVEVKDRFLUMTLA-UHFFFAOYSA-N
XLogP3.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Valeramide, 5-chloro-N-heptyl-
CID 91732475
N-(3-chloropropyl)cyclopentanecarboxamide
CID 17164604
Valeramide, 5-chloro-N-butyl-
CID 28733165
Valeramide, 5-chloro-N-pentyl-
CID 28733263
Valeramide, 5-chloro-N-isobutyl-
CID 28733372
Valeramide, 5-chloro-N-(3-methylbutyl)-
CID 28733512
Valeramide, 5-chloro-N-hexyl-
CID 43346887
Valeramide, 5-chloro-N-(2-ethylhexyl)-
CID 61251666
Valeramide, 5-chloro-N-octyl-
CID 91692399
Valeramide, 5-chloro-N-nonyl-
CID 91692760
N-(5-chloro-2,2-dimethylpentyl)-3,3,3-trifluoropropanamide
CID 106144042
N-(5-chloro-2,2-dimethylpentyl)-4,4,4-trifluorobutanamide
CID 106144775

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(chloromethyl)-2-methylhexanamide?
The IUPAC name of N-butyl-2-(chloromethyl)-2-methylhexanamide (CID 142635332) is N-butyl-2-(chloromethyl)-2-methylhexanamide.
What is the SMILES notation for N-butyl-2-(chloromethyl)-2-methylhexanamide?
The canonical SMILES for N-butyl-2-(chloromethyl)-2-methylhexanamide is CCCCNC(=O)C(C)(CCl)CCCC.
What is the InChIKey of N-butyl-2-(chloromethyl)-2-methylhexanamide?
The InChIKey is TVEVKDRFLUMTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-4-6-8-12(3,10-13)11(15)14-9-7-5-2/h4-10H2,1-3H3,(H,14,15).
What are the key properties of N-butyl-2-(chloromethyl)-2-methylhexanamide?
N-butyl-2-(chloromethyl)-2-methylhexanamide has a molecular weight of 233.78 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(chloromethyl)-2-methylhexanamide is sourced from PubChem (CID 142635332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).