N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine

C12H17ClN2O — CID 115683652

IUPACN-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine
SMILESClc1ccc(CNCC2CCCCO2)cn1
InChIInChI=1S/C12H17ClN2O/c13-12-5-4-10(8-15-12)7-14-9-11-3-1-2-6-16-11/h4-5,8,11,14H,1-3,6-7,9H2
InChIKeyDFJPJZLKPFXOHT-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.39
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine

N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine (PubChem CID 115683652) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine
PubChem CID115683652
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine
SMILESClc1ccc(CNCC2CCCCO2)cn1
InChIInChI=1S/C12H17ClN2O/c13-12-5-4-10(8-15-12)7-14-9-11-3-1-2-6-16-11/h4-5,8,11,14H,1-3,6-7,9H2
InChIKeyDFJPJZLKPFXOHT-UHFFFAOYSA-N
XLogP2.39
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 7579610
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 17055819
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
N-[(3,5-dichlorophenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014706
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896
N-[(6-chloro-3-pyridinyl)methyl]cyclohexanamine
CID 59828914
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-2-yl)methanamine
CID 55014332
molecular hydrogen;5-[[[(2R)-oxolan-2-yl]methylamino]methyl]pyridine-2-carboxamide
CID 171489904
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 834270
N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 3156818

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine (CID 115683652) is N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine is Clc1ccc(CNCC2CCCCO2)cn1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine?
The InChIKey is DFJPJZLKPFXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c13-12-5-4-10(8-15-12)7-14-9-11-3-1-2-6-16-11/h4-5,8,11,14H,1-3,6-7,9H2.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine?
N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine has a molecular weight of 240.73 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 115683652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).