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

C16H24N2 — CID 79507704

IUPACN-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)(CNC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C16H24N2/c1-16(2,14-9-5-3-6-10-14)13-18-15-11-7-4-8-12-17-15/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,17,18)
InChIKeyHEUUDVCRFJHRLA-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.53
Rot. Bonds3

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

N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79507704) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79507704
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)(CNC1=NCCCCC1)c1ccccc1
InChIInChI=1S/C16H24N2/c1-16(2,14-9-5-3-6-10-14)13-18-15-11-7-4-8-12-17-15/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,17,18)
InChIKeyHEUUDVCRFJHRLA-UHFFFAOYSA-N
XLogP3.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79507704) is N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(C)(CNC1=NCCCCC1)c1ccccc1.
What is the InChIKey of N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is HEUUDVCRFJHRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-16(2,14-9-5-3-6-10-14)13-18-15-11-7-4-8-12-17-15/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,17,18).
What are the key properties of N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 244.38 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-phenylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79507704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).