N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide

C12H22ClNO — CID 106133616

IUPACN-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC1CCC(Cl)CC1
InChIInChI=1S/C12H22ClNO/c1-3-9(2)12(15)14-8-10-4-6-11(13)7-5-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyIDGRHXKKRQXECZ-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.95
Rot. Bonds4

About N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide

N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide (PubChem CID 106133616) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide
PubChem CID106133616
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide
SMILESCCC(C)C(=O)NCC1CCC(Cl)CC1
InChIInChI=1S/C12H22ClNO/c1-3-9(2)12(15)14-8-10-4-6-11(13)7-5-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyIDGRHXKKRQXECZ-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxycyclohexyl)methyl]-2-methylbutanamide
CID 106123043
N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide
CID 106133562
N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide
CID 106133604
2-chloro-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 60971476
N-(cyclopropylmethyl)-2-hydroxypropanamide
CID 131088894
4-amino-N-[(4-ethylcyclohexyl)methyl]-2-methylbutanamide
CID 80543097
2-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
N-[(4-chlorocyclohexyl)methyl]butanamide
CID 106133703
N-[(4-hydroxycyclohexyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 106135488
N-(cyclobutylmethyl)-3-(ethylamino)-2-methylpropanamide
CID 62853240
(2S)-2-amino-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 61149083
N-(cyclobutylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79196076

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide (CID 106133616) is N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide is CCC(C)C(=O)NCC1CCC(Cl)CC1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide?
The InChIKey is IDGRHXKKRQXECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-3-9(2)12(15)14-8-10-4-6-11(13)7-5-10/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide?
N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide has a molecular weight of 231.77 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 106133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).