N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine

C14H19N3 — CID 143094136

IUPACN-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine
SMILESCN(CC1=NC=CC=CC1)CC1C=CC=CN1
InChIInChI=1S/C14H19N3/c1-17(12-14-8-4-6-10-16-14)11-13-7-3-2-5-9-15-13/h2-6,8-10,14,16H,7,11-12H2,1H3
InChIKeyPTIFITZDKMRXEP-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.87
Rot. Bonds4

About N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine

N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine (PubChem CID 143094136) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine
PubChem CID143094136
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC NameN-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine
SMILESCN(CC1=NC=CC=CC1)CC1C=CC=CN1
InChIInChI=1S/C14H19N3/c1-17(12-14-8-4-6-10-16-14)11-13-7-3-2-5-9-15-13/h2-6,8-10,14,16H,7,11-12H2,1H3
InChIKeyPTIFITZDKMRXEP-UHFFFAOYSA-N
XLogP1.87
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine?
The IUPAC name of N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine (CID 143094136) is N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine?
The canonical SMILES for N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine is CN(CC1=NC=CC=CC1)CC1C=CC=CN1.
What is the InChIKey of N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine?
The InChIKey is PTIFITZDKMRXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-17(12-14-8-4-6-10-16-14)11-13-7-3-2-5-9-15-13/h2-6,8-10,14,16H,7,11-12H2,1H3.
What are the key properties of N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine?
N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine has a molecular weight of 229.33 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-azepin-2-ylmethyl)-1-(1,2-dihydropyridin-2-yl)-N-methylmethanamine is sourced from PubChem (CID 143094136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).