1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine

C12H19ClN2O — CID 79259192

IUPAC1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine
SMILESCOc1cccc(CNC(CCl)C(C)C)n1
InChIInChI=1S/C12H19ClN2O/c1-9(2)11(7-13)14-8-10-5-4-6-12(15-10)16-3/h4-6,9,11,14H,7-8H2,1-3H3
InChIKeyVCEQCRIMRTURNC-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.44
Rot. Bonds6

About 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine

1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine (PubChem CID 79259192) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine
PubChem CID79259192
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine
SMILESCOc1cccc(CNC(CCl)C(C)C)n1
InChIInChI=1S/C12H19ClN2O/c1-9(2)11(7-13)14-8-10-5-4-6-12(15-10)16-3/h4-6,9,11,14H,7-8H2,1-3H3
InChIKeyVCEQCRIMRTURNC-UHFFFAOYSA-N
XLogP2.44
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354148
1-(6-methoxy-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 63588562
methyl 2-[(6-methoxy-2-pyridinyl)methylamino]propanoate
CID 63986668
(1S)-1-(2-methoxyphenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 81397060
N-[(6-methoxy-2-pyridinyl)methyl]hexan-2-amine
CID 63985472
1-(3-chlorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 63986667
(1R)-1-(4-fluorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 81347461
(1S)-N-[(6-methoxy-2-pyridinyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81374235
(1R)-1-(furan-2-yl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 81399782
1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-2-methylpropan-2-amine
CID 65026847
1-(4-chlorophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]propan-1-amine
CID 103711055
(1R)-1-(3-bromophenyl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 81382454

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine (CID 79259192) is 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine is COc1cccc(CNC(CCl)C(C)C)n1.
What is the InChIKey of 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine?
The InChIKey is VCEQCRIMRTURNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-9(2)11(7-13)14-8-10-5-4-6-12(15-10)16-3/h4-6,9,11,14H,7-8H2,1-3H3.
What are the key properties of 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine?
1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine has a molecular weight of 242.75 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 79259192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).