cycloheptane-1,4-diamine

C7H16N2 — CID 19910813

IUPACcycloheptane-1,4-diamine
SMILESNC1CCCC(N)CC1
InChIInChI=1S/C7H16N2/c8-6-2-1-3-7(9)5-4-6/h6-7H,1-5,8-9H2
InChIKeyLTYYPHXVTIFFLQ-UHFFFAOYSA-N
MW128.22 g/mol
LogP0.61
Rot. Bonds

About cycloheptane-1,4-diamine

cycloheptane-1,4-diamine (PubChem CID 19910813) has the molecular formula C7H16N2 and a molecular weight of 128.22 g/mol. Its IUPAC name is cycloheptane-1,4-diamine.

Molecular Properties

Compound Namecycloheptane-1,4-diamine
PubChem CID19910813
Molecular FormulaC7H16N2
Molecular Weight128.22 g/mol
Exact Mass128.13
IUPAC Namecycloheptane-1,4-diamine
SMILESNC1CCCC(N)CC1
InChIInChI=1S/C7H16N2/c8-6-2-1-3-7(9)5-4-6/h6-7H,1-5,8-9H2
InChIKeyLTYYPHXVTIFFLQ-UHFFFAOYSA-N
XLogP0.61
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cycloheptane-1,4-diamine?
The IUPAC name of cycloheptane-1,4-diamine (CID 19910813) is cycloheptane-1,4-diamine.
What is the SMILES notation for cycloheptane-1,4-diamine?
The canonical SMILES for cycloheptane-1,4-diamine is NC1CCCC(N)CC1.
What is the InChIKey of cycloheptane-1,4-diamine?
The InChIKey is LTYYPHXVTIFFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2/c8-6-2-1-3-7(9)5-4-6/h6-7H,1-5,8-9H2.
What are the key properties of cycloheptane-1,4-diamine?
cycloheptane-1,4-diamine has a molecular weight of 128.22 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane-1,4-diamine is sourced from PubChem (CID 19910813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).