1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine

C16H26ClN3 — CID 114926604

IUPAC1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(N2CCCC(C(C)C)CC2)ncc1Cl
InChIInChI=1S/C16H26ClN3/c1-12(2)13-5-4-7-20(8-6-13)16-9-14(10-18-3)15(17)11-19-16/h9,11-13,18H,4-8,10H2,1-3H3
InChIKeyINWGTDMFXFKQFX-UHFFFAOYSA-N
MW295.86 g/mol
LogP3.72
Rot. Bonds4

About 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine

1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine (PubChem CID 114926604) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine
PubChem CID114926604
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine
SMILESCNCc1cc(N2CCCC(C(C)C)CC2)ncc1Cl
InChIInChI=1S/C16H26ClN3/c1-12(2)13-5-4-7-20(8-6-13)16-9-14(10-18-3)15(17)11-19-16/h9,11-13,18H,4-8,10H2,1-3H3
InChIKeyINWGTDMFXFKQFX-UHFFFAOYSA-N
XLogP3.72
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-(4-propan-2-ylpiperidin-1-yl)-4-pyridinyl]methyl]cyclopropanamine
CID 103502948
1-[5-chloro-2-(4-ethylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 114926597
N-[[5-chloro-2-(4-propan-2-ylpiperidin-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 103503053
1-[2-(3-tert-butylpyrrolidin-1-yl)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114927093
5-chloro-2-(4-propan-2-ylazepan-1-yl)pyridine-4-carboxylic acid
CID 114919701
N-[[5-chloro-2-(4-ethylazepan-1-yl)-4-pyridinyl]methyl]ethanamine
CID 114926598
[5-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)-4-pyridinyl]methanamine
CID 114927096
N-[[5-chloro-2-(4-methylazepan-1-yl)-4-pyridinyl]methyl]-2-methylpropan-2-amine
CID 114926471
N-[[5-chloro-2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 114926217
N-[(5-chloro-2-piperidin-1-yl-4-pyridinyl)methyl]-2-methylpropan-1-amine
CID 114925179
N-methyl-1-[6-(4-propan-2-ylazepan-1-yl)pyrazin-2-yl]methanamine
CID 66449940
1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane
CID 114921058

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine (CID 114926604) is 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine is CNCc1cc(N2CCCC(C(C)C)CC2)ncc1Cl.
What is the InChIKey of 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine?
The InChIKey is INWGTDMFXFKQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-12(2)13-5-4-7-20(8-6-13)16-9-14(10-18-3)15(17)11-19-16/h9,11-13,18H,4-8,10H2,1-3H3.
What are the key properties of 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine?
1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine has a molecular weight of 295.86 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(4-propan-2-ylazepan-1-yl)-4-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 114926604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).