2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride

C14H22ClN3 — CID 19369224

IUPAC2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
SMILESC[n+]1ccccc1CCC1CCCCC(N)=N1.[Cl-]
InChIInChI=1S/C14H22N3.ClH/c1-17-11-5-4-7-13(17)10-9-12-6-2-3-8-14(15)16-12;/h4-5,7,11-12H,2-3,6,8-10H2,1H3,(H2,15,16);1H/q+1;/p-1
InChIKeyFFTBOINEVXPXQM-UHFFFAOYSA-M
MW267.80 g/mol
LogP-1.25
Rot. Bonds3

About 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride

2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride (PubChem CID 19369224) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride.

Molecular Properties

Compound Name2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
PubChem CID19369224
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride
SMILESC[n+]1ccccc1CCC1CCCCC(N)=N1.[Cl-]
InChIInChI=1S/C14H22N3.ClH/c1-17-11-5-4-7-13(17)10-9-12-6-2-3-8-14(15)16-12;/h4-5,7,11-12H,2-3,6,8-10H2,1H3,(H2,15,16);1H/q+1;/p-1
InChIKeyFFTBOINEVXPXQM-UHFFFAOYSA-M
XLogP-1.25
TPSA42.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 15406765
2-(3-phenylpropyl)-2,3,4,5-tetrahydropyridin-6-amine;hydrochloride
CID 131721545
2-[2-(pyridin-2-ylmethylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369348
2-[3-(furan-2-yl)propyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 140986435
N-[2-(7-amino-3,4,5,6-tetrahydro-2H-azepin-2-yl)ethyl]-1-phenylmethanesulfinamide
CID 54039887
2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369259
2-methyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 12778911
2-methyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 12778912
2-phenyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 45259666
2-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 19369316
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
acetylene;2-[(Z)-hex-2-enyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 142113436

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The IUPAC name of 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride (CID 19369224) is 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride.
What is the SMILES notation for 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The canonical SMILES for 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride is C[n+]1ccccc1CCC1CCCCC(N)=N1.[Cl-].
What is the InChIKey of 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
The InChIKey is FFTBOINEVXPXQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N3.ClH/c1-17-11-5-4-7-13(17)10-9-12-6-2-3-8-14(15)16-12;/h4-5,7,11-12H,2-3,6,8-10H2,1H3,(H2,15,16);1H/q+1;/p-1.
What are the key properties of 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride?
2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride has a molecular weight of 267.80 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine chloride is sourced from PubChem (CID 19369224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).