N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine

C10H20N2 — CID 123389972

IUPACN-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine
SMILESCNC(C)C1=CCNCCC1C
InChIInChI=1S/C10H20N2/c1-8-4-6-12-7-5-10(8)9(2)11-3/h5,8-9,11-12H,4,6-7H2,1-3H3
InChIKeyJPYSACXZIMXGDN-UHFFFAOYSA-N
MW168.28 g/mol
LogP1.15
Rot. Bonds2

About N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine

N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine (PubChem CID 123389972) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine
PubChem CID123389972
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC NameN-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine
SMILESCNC(C)C1=CCNCCC1C
InChIInChI=1S/C10H20N2/c1-8-4-6-12-7-5-10(8)9(2)11-3/h5,8-9,11-12H,4,6-7H2,1-3H3
InChIKeyJPYSACXZIMXGDN-UHFFFAOYSA-N
XLogP1.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine?
The IUPAC name of N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine (CID 123389972) is N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine.
What is the SMILES notation for N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine?
The canonical SMILES for N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine is CNC(C)C1=CCNCCC1C.
What is the InChIKey of N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine?
The InChIKey is JPYSACXZIMXGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-8-4-6-12-7-5-10(8)9(2)11-3/h5,8-9,11-12H,4,6-7H2,1-3H3.
What are the key properties of N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine?
N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine has a molecular weight of 168.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4-methyl-2,3,4,7-tetrahydro-1H-azepin-5-yl)ethanamine is sourced from PubChem (CID 123389972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).