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

C13H26N2O — CID 106010061

IUPACN-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)OCCCCNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-12(2)16-11-7-6-10-15-13-8-4-3-5-9-14-13/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyWZRKDZYHHFGTMT-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.75
Rot. Bonds6

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

N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 106010061) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID106010061
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)OCCCCNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-12(2)16-11-7-6-10-15-13-8-4-3-5-9-14-13/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyWZRKDZYHHFGTMT-UHFFFAOYSA-N
XLogP2.75
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 106010061) is N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(C)OCCCCNC1=NCCCCC1.
What is the InChIKey of N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is WZRKDZYHHFGTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12(2)16-11-7-6-10-15-13-8-4-3-5-9-14-13/h12H,3-11H2,1-2H3,(H,14,15).
What are the key properties of N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 226.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-yloxybutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 106010061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).