N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

C13H27N2O+ — CID 2104721

IUPACN-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCCCCOCCCNC1=[NH+]CCCCC1
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)/p+1
InChIKeyRLMCOZGWWRRTPQ-UHFFFAOYSA-O
MW227.37 g/mol
LogP0.84
Rot. Bonds7

About N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine

N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (PubChem CID 2104721) has the molecular formula C13H27N2O+ and a molecular weight of 227.37 g/mol. Its IUPAC name is N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.

Molecular Properties

Compound NameN-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
PubChem CID2104721
Molecular FormulaC13H27N2O+
Molecular Weight227.37 g/mol
Exact Mass227.21
IUPAC NameN-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine
SMILESCCCCOCCCNC1=[NH+]CCCCC1
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)/p+1
InChIKeyRLMCOZGWWRRTPQ-UHFFFAOYSA-O
XLogP0.84
TPSA35.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3H-Azepin-2-amine, 4,5,6,7-tetrahydro-N-(3-methoxypropyl)-, monohydrochloride
CID 207403
N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 2104722
N-(3-methoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 207404
N-(3-methoxypropyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 20729987
2-(2-Ethoxyethyl)-6-ethyl-1,4,5,6-tetrahydropyrimidine
CID 53733079
N,N'-bis(2-ethoxyethyl)hexanimidamide
CID 88678254
N-(2-methoxyethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 78909121
N-(3-ethoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 78909147
N-(3-ethoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 78909153
N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79503904
N-(4-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79504086
N-(4-methoxybutan-2-yl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79504087

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The IUPAC name of N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine (CID 2104721) is N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine.
What is the SMILES notation for N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The canonical SMILES for N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is CCCCOCCCNC1=[NH+]CCCCC1.
What is the InChIKey of N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
The InChIKey is RLMCOZGWWRRTPQ-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine?
N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine has a molecular weight of 227.37 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-3,4,5,6-tetrahydro-2H-azepin-1-ium-7-amine is sourced from PubChem (CID 2104721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).