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

C12H18ClN3 — CID 115683653

IUPACN-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCN1CCCC1CNCc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3/c1-16-6-2-3-11(16)9-14-7-10-4-5-12(13)15-8-10/h4-5,8,11,14H,2-3,6-7,9H2,1H3
InChIKeyKRZBKAYFLYOVLT-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.92
Rot. Bonds4

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

N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (PubChem CID 115683653) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
PubChem CID115683653
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCN1CCCC1CNCc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3/c1-16-6-2-3-11(16)9-14-7-10-4-5-12(13)15-8-10/h4-5,8,11,14H,2-3,6-7,9H2,1H3
InChIKeyKRZBKAYFLYOVLT-UHFFFAOYSA-N
XLogP1.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 51.92
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-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103698755
N-[[4-(2-methylpropyl)phenyl]methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103748214
N-[(3,4-dimethylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103626307
1-(1-methylpyrrolidin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 103626362
4-[[[(2R)-1-methylpyrrolidin-2-yl]methylamino]methyl]benzonitrile
CID 124671707
N-[(5-methyl-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 115698907
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazin-2-amine
CID 131214051
2-chloro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 10263121
N-[(5-chlorofuran-2-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine;hydrochloride
CID 115593264
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 979882
1-(1-methylpyrrolidin-2-yl)-N-(thiophen-3-ylmethyl)methanamine;hydrochloride
CID 115593273
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (CID 115683653) is N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is CN1CCCC1CNCc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The InChIKey is KRZBKAYFLYOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-16-6-2-3-11(16)9-14-7-10-4-5-12(13)15-8-10/h4-5,8,11,14H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
N-[(6-chloro-3-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine has a molecular weight of 239.75 g/mol, XLogP of 1.92, 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-(1-methylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 115683653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).