1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine

C14H29N3 — CID 79508894

IUPAC1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NC1=NCCCCC1
InChIInChI=1S/C14H29N3/c1-12(2)10-13(11-17(3)4)16-14-8-6-5-7-9-15-14/h12-13H,5-11H2,1-4H3,(H,15,16)
InChIKeyANPKUGXHSLXJLZ-UHFFFAOYSA-N
MW239.41 g/mol
LogP2.52
Rot. Bonds5

About 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine

1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine (PubChem CID 79508894) has the molecular formula C14H29N3 and a molecular weight of 239.41 g/mol. Its IUPAC name is 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine
PubChem CID79508894
Molecular FormulaC14H29N3
Molecular Weight239.41 g/mol
Exact Mass239.24
IUPAC Name1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NC1=NCCCCC1
InChIInChI=1S/C14H29N3/c1-12(2)10-13(11-17(3)4)16-14-8-6-5-7-9-15-14/h12-13H,5-11H2,1-4H3,(H,15,16)
InChIKeyANPKUGXHSLXJLZ-UHFFFAOYSA-N
XLogP2.52
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine?
The IUPAC name of 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine (CID 79508894) is 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine?
The canonical SMILES for 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine is CC(C)CC(CN(C)C)NC1=NCCCCC1.
What is the InChIKey of 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine?
The InChIKey is ANPKUGXHSLXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3/c1-12(2)10-13(11-17(3)4)16-14-8-6-5-7-9-15-14/h12-13H,5-11H2,1-4H3,(H,15,16).
What are the key properties of 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine?
1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine has a molecular weight of 239.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-trimethyl-2-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,2-diamine is sourced from PubChem (CID 79508894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).