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

C13H26N2O — CID 2104722

IUPACN-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCOCCCNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-2-3-11-16-12-7-10-15-13-8-5-4-6-9-14-13/h2-12H2,1H3,(H,14,15)
InChIKeyRLMCOZGWWRRTPQ-UHFFFAOYSA-N
MW226.36 g/mol
LogP2.76
Rot. Bonds7

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

N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2104722) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2104722
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC NameN-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCOCCCNC1=NCCCCC1
InChIInChI=1S/C13H26N2O/c1-2-3-11-16-12-7-10-15-13-8-5-4-6-9-14-13/h2-12H2,1H3,(H,14,15)
InChIKeyRLMCOZGWWRRTPQ-UHFFFAOYSA-N
XLogP2.76
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.76
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-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2104722) is N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCOCCCNC1=NCCCCC1.
What is the InChIKey of N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is RLMCOZGWWRRTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-2-3-11-16-12-7-10-15-13-8-5-4-6-9-14-13/h2-12H2,1H3,(H,14,15).
What are the key properties of N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 226.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2104722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).