N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide

C12H22ClNO — CID 106133604

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

About N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide

N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide (PubChem CID 106133604) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide
PubChem CID106133604
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC1CCC(Cl)CC1
InChIInChI=1S/C12H22ClNO/c1-9(2)7-12(15)14-8-10-3-5-11(13)6-4-10/h9-11H,3-8H2,1-2H3,(H,14,15)
InChIKeyORQZWJPRXBWTQK-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-chlorocyclohexyl)methyl]butanamide
CID 106133703
N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide
CID 106133616
N-[(4-bromocyclohexyl)methyl]-4-methylpentanamide
CID 106134835
N-[(4-chlorocyclohexyl)methyl]-2-(3-ethoxycyclobutyl)acetamide
CID 114147988
N-(cyclopropylmethyl)-2-(2-methylpropylamino)acetamide
CID 28566205
N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide
CID 106133562
N-[(4-chlorocyclohexyl)methyl]octanamide
CID 106133761
4-[[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79525645
N-[(4-aminocyclohexyl)methyl]-3,4,4-trimethylpentanamide
CID 106124369
4-amino-3-methyl-N-[(4-methylcyclohexyl)methyl]butanamide
CID 81079716
3-(aminomethyl)-N-[(4-hydroxycyclohexyl)methyl]-5-methylhexanamide
CID 106135609
3-amino-N-[(4-methoxycyclohexyl)methyl]butanamide;hydrochloride
CID 119790794

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide (CID 106133604) is N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide is CC(C)CC(=O)NCC1CCC(Cl)CC1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide?
The InChIKey is ORQZWJPRXBWTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-9(2)7-12(15)14-8-10-3-5-11(13)6-4-10/h9-11H,3-8H2,1-2H3,(H,14,15).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide?
N-[(4-chlorocyclohexyl)methyl]-3-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]-3-methylbutanamide is sourced from PubChem (CID 106133604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).