N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide

C13H16BrClN2O — CID 106134901

IUPACN-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
SMILESO=C(NCC1CCC(Br)CC1)c1ccncc1Cl
InChIInChI=1S/C13H16BrClN2O/c14-10-3-1-9(2-4-10)7-17-13(18)11-5-6-16-8-12(11)15/h5-6,8-10H,1-4,7H2,(H,17,18)
InChIKeyVDQWACZPDXCVEI-UHFFFAOYSA-N
MW331.64 g/mol
LogP3.42
Rot. Bonds3

About N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide

N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide (PubChem CID 106134901) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
PubChem CID106134901
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC NameN-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
SMILESO=C(NCC1CCC(Br)CC1)c1ccncc1Cl
InChIInChI=1S/C13H16BrClN2O/c14-10-3-1-9(2-4-10)7-17-13(18)11-5-6-16-8-12(11)15/h5-6,8-10H,1-4,7H2,(H,17,18)
InChIKeyVDQWACZPDXCVEI-UHFFFAOYSA-N
XLogP3.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 53.42
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

3-chloro-N-[(4-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 106123323
N-[(3-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106133233
3-chloro-N-[(3-chlorocyclohexyl)methyl]pyridine-4-carboxamide
CID 106132458
3-chloro-N-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide
CID 80564619
4-chloro-N-(cyclohexylmethyl)pyridine-3-carboxamide
CID 81225483
3-chloro-N-(piperidin-2-ylmethyl)pyridine-4-carboxamide
CID 66484559
3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-4-carboxamide
CID 66484887
N-(2-bromoethyl)-3-chloropyridine-4-carboxamide
CID 66482611
3-chloro-N-(3-cyclopentylpropyl)pyridine-4-carboxamide
CID 103714800
N-[2-(2-bromoethoxy)ethyl]-3-chloropyridine-4-carboxamide
CID 114309395
N-[(4-bromocyclohexyl)methyl]quinoline-4-carboxamide
CID 106134702
N-[(4-bromocyclohexyl)methyl]-2-hydroxybenzamide
CID 114148036

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide (CID 106134901) is N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide is O=C(NCC1CCC(Br)CC1)c1ccncc1Cl.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide?
The InChIKey is VDQWACZPDXCVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c14-10-3-1-9(2-4-10)7-17-13(18)11-5-6-16-8-12(11)15/h5-6,8-10H,1-4,7H2,(H,17,18).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide?
N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide has a molecular weight of 331.64 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide is sourced from PubChem (CID 106134901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).