1-(azepan-1-yl)-2-bromopropane-1,3-diimine

C9H16BrN3 — CID 90702658

IUPAC1-(azepan-1-yl)-2-bromopropane-1,3-diimine
SMILES[H]/N=C/C(Br)/C(=N\[H])N1CCCCCC1
InChIInChI=1S/C9H16BrN3/c10-8(7-11)9(12)13-5-3-1-2-4-6-13/h7-8,11-12H,1-6H2/b11-7+,12-9+
InChIKeyHYXBBCPFEAYMSE-HNWKWBPYSA-N
MW246.15 g/mol
LogP2.25
Rot. Bonds2

About 1-(azepan-1-yl)-2-bromopropane-1,3-diimine

1-(azepan-1-yl)-2-bromopropane-1,3-diimine (PubChem CID 90702658) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-bromopropane-1,3-diimine.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-bromopropane-1,3-diimine
PubChem CID90702658
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name1-(azepan-1-yl)-2-bromopropane-1,3-diimine
SMILES[H]/N=C/C(Br)/C(=N\[H])N1CCCCCC1
InChIInChI=1S/C9H16BrN3/c10-8(7-11)9(12)13-5-3-1-2-4-6-13/h7-8,11-12H,1-6H2/b11-7+,12-9+
InChIKeyHYXBBCPFEAYMSE-HNWKWBPYSA-N
XLogP2.25
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-bromopropane-1,3-diimine?
The IUPAC name of 1-(azepan-1-yl)-2-bromopropane-1,3-diimine (CID 90702658) is 1-(azepan-1-yl)-2-bromopropane-1,3-diimine.
What is the SMILES notation for 1-(azepan-1-yl)-2-bromopropane-1,3-diimine?
The canonical SMILES for 1-(azepan-1-yl)-2-bromopropane-1,3-diimine is [H]/N=C/C(Br)/C(=N\[H])N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-bromopropane-1,3-diimine?
The InChIKey is HYXBBCPFEAYMSE-HNWKWBPYSA-N. The full InChI is InChI=1S/C9H16BrN3/c10-8(7-11)9(12)13-5-3-1-2-4-6-13/h7-8,11-12H,1-6H2/b11-7+,12-9+.
What are the key properties of 1-(azepan-1-yl)-2-bromopropane-1,3-diimine?
1-(azepan-1-yl)-2-bromopropane-1,3-diimine has a molecular weight of 246.15 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-bromopropane-1,3-diimine is sourced from PubChem (CID 90702658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).