cyclohepta-1,3,6-trien-1-amine

C7H9N — CID 141371533

IUPACcyclohepta-1,3,6-trien-1-amine
SMILESNC1=CC=CCC=C1
InChIInChI=1S/C7H9N/c8-7-5-3-1-2-4-6-7/h1,3-6H,2,8H2
InChIKeyWXZHQKPODCJAGN-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.35
Rot. Bonds

About cyclohepta-1,3,6-trien-1-amine

cyclohepta-1,3,6-trien-1-amine (PubChem CID 141371533) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-amine
PubChem CID141371533
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Namecyclohepta-1,3,6-trien-1-amine
SMILESNC1=CC=CCC=C1
InChIInChI=1S/C7H9N/c8-7-5-3-1-2-4-6-7/h1,3-6H,2,8H2
InChIKeyWXZHQKPODCJAGN-UHFFFAOYSA-N
XLogP1.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclopentadienyl amine
CID 12612979
Cyclopenta-1,4-dien-1-amine
CID 12966521
3h-Aniline
CID 17877848
1,5-Cyclohexadienylamine
CID 20196055
4-Amino-paraphenylenediamine
CID 67421268
2-Propylidene allyl amine
CID 129776872
4-Fluorocyclohexa-1,5-dien-1-amine
CID 68342081
(2E,4E)-2-fluorohepta-2,4-dien-4-amine
CID 88953573
(3E)-6,7-difluorohepta-1,3-dien-3-amine
CID 89074111
4-Fluorocyclohepta-1,3,6-trien-1-amine
CID 89134403
(3E,5E)-6-fluorohexa-3,5-dien-3-amine
CID 89259713
5-Fluorocyclohepta-1,4,6-trien-1-amine
CID 126660354

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of cyclohepta-1,3,6-trien-1-amine (CID 141371533) is cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for cyclohepta-1,3,6-trien-1-amine is NC1=CC=CCC=C1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-amine?
The InChIKey is WXZHQKPODCJAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c8-7-5-3-1-2-4-6-7/h1,3-6H,2,8H2.
What are the key properties of cyclohepta-1,3,6-trien-1-amine?
cyclohepta-1,3,6-trien-1-amine has a molecular weight of 107.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 141371533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).