N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine

C12H23N3 — CID 142238227

IUPACN'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine
SMILESCCCNCCNC1=NCC(C)C=CC1
InChIInChI=1S/C12H23N3/c1-3-7-13-8-9-14-12-6-4-5-11(2)10-15-12/h4-5,11,13H,3,6-10H2,1-2H3,(H,14,15)
InChIKeyVHOBPRLUSHXULB-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.57
Rot. Bonds5

About N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine

N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine (PubChem CID 142238227) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine
PubChem CID142238227
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC NameN'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine
SMILESCCCNCCNC1=NCC(C)C=CC1
InChIInChI=1S/C12H23N3/c1-3-7-13-8-9-14-12-6-4-5-11(2)10-15-12/h4-5,11,13H,3,6-10H2,1-2H3,(H,14,15)
InChIKeyVHOBPRLUSHXULB-UHFFFAOYSA-N
XLogP1.57
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine?
The IUPAC name of N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine (CID 142238227) is N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine?
The canonical SMILES for N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine is CCCNCCNC1=NCC(C)C=CC1.
What is the InChIKey of N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine?
The InChIKey is VHOBPRLUSHXULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-3-7-13-8-9-14-12-6-4-5-11(2)10-15-12/h4-5,11,13H,3,6-10H2,1-2H3,(H,14,15).
What are the key properties of N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine?
N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine has a molecular weight of 209.34 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-3,6-dihydro-2H-azepin-7-yl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 142238227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).