N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H20N2 — CID 2100860

IUPACN-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1cccc(C)c1NC1=NCCCCC1
InChIInChI=1S/C14H20N2/c1-11-7-6-8-12(2)14(11)16-13-9-4-3-5-10-15-13/h6-8H,3-5,9-10H2,1-2H3,(H,15,16)
InChIKeyHYDOARUOCAKPRJ-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.69
Rot. Bonds1

About N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2100860) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2100860
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC NameN-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCc1cccc(C)c1NC1=NCCCCC1
InChIInChI=1S/C14H20N2/c1-11-7-6-8-12(2)14(11)16-13-9-4-3-5-10-15-13/h6-8H,3-5,9-10H2,1-2H3,(H,15,16)
InChIKeyHYDOARUOCAKPRJ-UHFFFAOYSA-N
XLogP3.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2100860) is N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Cc1cccc(C)c1NC1=NCCCCC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is HYDOARUOCAKPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-11-7-6-8-12(2)14(11)16-13-9-4-3-5-10-15-13/h6-8H,3-5,9-10H2,1-2H3,(H,15,16).
What are the key properties of N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 216.33 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2100860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).