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

C15H24N2 — CID 96598379

IUPAC[(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine
SMILESCc1cccc(N2CCCC[C@H](CN)[C@H]2C)c1
InChIInChI=1S/C15H24N2/c1-12-6-5-8-15(10-12)17-9-4-3-7-14(11-16)13(17)2/h5-6,8,10,13-14H,3-4,7,9,11,16H2,1-2H3/t13-,14-/m1/s1
InChIKeyNVVUABHOUAMQIL-ZIAGYGMSSA-N
MW232.37 g/mol
LogP2.95
Rot. Bonds2

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

[(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine (PubChem CID 96598379) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine.

Molecular Properties

Compound Name[(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine
PubChem CID96598379
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name[(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine
SMILESCc1cccc(N2CCCC[C@H](CN)[C@H]2C)c1
InChIInChI=1S/C15H24N2/c1-12-6-5-8-15(10-12)17-9-4-3-7-14(11-16)13(17)2/h5-6,8,10,13-14H,3-4,7,9,11,16H2,1-2H3/t13-,14-/m1/s1
InChIKeyNVVUABHOUAMQIL-ZIAGYGMSSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,3R)-2-methyl-1-phenylpiperidin-3-yl]methanamine
CID 96618250
[1-(3-bromophenyl)-2-methylpyrrolidin-3-yl]methanamine
CID 117022217
2-[(2S)-1-(3-methylphenyl)pyrrolidin-2-yl]ethanamine
CID 96618274
1-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 15157503
[2-(2,4-dimethylphenyl)cycloheptyl]methanamine
CID 81011171
2-(3-cyclopropylphenyl)-1-(3-methylphenyl)pyrrolidine
CID 134300269
1-(3-methylphenyl)piperidine;propane
CID 143942273
2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
CID 118135713
[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 169489236
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 124698513
2,5-dimethyl-1-(3-methylphenyl)pyrrolidine
CID 90931230
[3-(2-ethylazepan-1-yl)phenyl]methanamine
CID 102814297

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine?
The IUPAC name of [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine (CID 96598379) is [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine.
What is the SMILES notation for [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine?
The canonical SMILES for [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine is Cc1cccc(N2CCCC[C@H](CN)[C@H]2C)c1.
What is the InChIKey of [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine?
The InChIKey is NVVUABHOUAMQIL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H24N2/c1-12-6-5-8-15(10-12)17-9-4-3-7-14(11-16)13(17)2/h5-6,8,10,13-14H,3-4,7,9,11,16H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine?
[(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine has a molecular weight of 232.37 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-methyl-1-(3-methylphenyl)azepan-3-yl]methanamine is sourced from PubChem (CID 96598379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).