[(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine

C14H23N3 — CID 96597473

IUPAC[(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine
SMILESC[C@@H]1[C@@H](CN)CCCCN1Cc1cccnc1
InChIInChI=1S/C14H23N3/c1-12-14(9-15)6-2-3-8-17(12)11-13-5-4-7-16-10-13/h4-5,7,10,12,14H,2-3,6,8-9,11,15H2,1H3/t12-,14-/m1/s1
InChIKeyRSEDJBMHJCKDJU-TZMCWYRMSA-N
MW233.36 g/mol
LogP2.03
Rot. Bonds3

About [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine

[(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine (PubChem CID 96597473) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine
PubChem CID96597473
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name[(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine
SMILESC[C@@H]1[C@@H](CN)CCCCN1Cc1cccnc1
InChIInChI=1S/C14H23N3/c1-12-14(9-15)6-2-3-8-17(12)11-13-5-4-7-16-10-13/h4-5,7,10,12,14H,2-3,6,8-9,11,15H2,1H3/t12-,14-/m1/s1
InChIKeyRSEDJBMHJCKDJU-TZMCWYRMSA-N
XLogP2.03
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-hydroxy-1-(pyridin-3-ylmethyl)piperidine-2-carboximidamide
CID 77041710
2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]ethanamine
CID 63759147
3-[(3-bromo-2-methylpiperidin-1-yl)methyl]pyridine
CID 130756994
3-[(2-ethylpiperidin-1-yl)methyl]pyridine
CID 47021485
[1-(2-pyridin-3-ylethyl)piperidin-2-yl]methanamine
CID 63262844
N-[[1-(pyridin-3-ylmethyl)piperidin-2-yl]methyl]ethanamine
CID 62582196
2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]acetonitrile
CID 117028174
1-[1-(pyridin-3-ylmethyl)azepan-2-yl]propan-2-one
CID 79560623
[5-methyl-4-(pyridin-3-ylmethyl)morpholin-2-yl]methanamine
CID 81217823
5-methyl-3-[1-(pyridin-3-ylmethyl)azepan-2-yl]-1,2-oxazole
CID 110225930
N-[[1-(pyridin-3-ylmethyl)piperidin-2-yl]methyl]propan-1-amine
CID 62581836
2-(1-benzyl-2-methylpiperidin-3-yl)ethanamine
CID 83850522

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine?
The IUPAC name of [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine (CID 96597473) is [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine.
What is the SMILES notation for [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine?
The canonical SMILES for [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine is C[C@@H]1[C@@H](CN)CCCCN1Cc1cccnc1.
What is the InChIKey of [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine?
The InChIKey is RSEDJBMHJCKDJU-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H23N3/c1-12-14(9-15)6-2-3-8-17(12)11-13-5-4-7-16-10-13/h4-5,7,10,12,14H,2-3,6,8-9,11,15H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine?
[(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine has a molecular weight of 233.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-1-(pyridin-3-ylmethyl)azepan-3-yl]methanamine is sourced from PubChem (CID 96597473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).