3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine

C13H21ClN2 — CID 102878809

IUPAC3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCc1cncc(CN(CCCCl)C(C)C)c1
InChIInChI=1S/C13H21ClN2/c1-11(2)16(6-4-5-14)10-13-7-12(3)8-15-9-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyRLYJLVIYIIWLIA-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.23
Rot. Bonds6

About 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine

3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine (PubChem CID 102878809) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine
PubChem CID102878809
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine
SMILESCc1cncc(CN(CCCCl)C(C)C)c1
InChIInChI=1S/C13H21ClN2/c1-11(2)16(6-4-5-14)10-13-7-12(3)8-15-9-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyRLYJLVIYIIWLIA-UHFFFAOYSA-N
XLogP3.23
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Nicotine
CID 89594
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
3-(Chloromethyl)pyridine hydrochloride
CID 23394
(R)-Nicotine
CID 157672
3,5-Dimethylpyridine
CID 11565
Nicotine hydrochloride
CID 5284430
Dimethyl-pyridin-3-ylmethyl-amine
CID 7330459
3-(Chloromethyl)pyridine
CID 18358
Dimethyl-(2-pyridin-3-yl-ethyl)-amine
CID 4401657
1-Methyl-2-(3-pyridyl)piperidine
CID 29758
Pyridine, 4-(2-dimethylaminoethyl)-
CID 98899
3-((2S)-1-Methyl-2-piperidinyl)pyridine
CID 927709

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine (CID 102878809) is 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine is Cc1cncc(CN(CCCCl)C(C)C)c1.
What is the InChIKey of 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is RLYJLVIYIIWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-11(2)16(6-4-5-14)10-13-7-12(3)8-15-9-13/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine?
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 240.78 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 102878809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).