1-N'-pentylcyclohexa-2,4-diene-1,1-diamine

C11H20N2 — CID 67207509

IUPAC1-N'-pentylcyclohexa-2,4-diene-1,1-diamine
SMILESCCCCCNC1(N)C=CC=CC1
InChIInChI=1S/C11H20N2/c1-2-3-7-10-13-11(12)8-5-4-6-9-11/h4-6,8,13H,2-3,7,9-10,12H2,1H3
InChIKeyBGQWNZSWDPBKHV-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.94
Rot. Bonds5

About 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine

1-N'-pentylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 67207509) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name1-N'-pentylcyclohexa-2,4-diene-1,1-diamine
PubChem CID67207509
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name1-N'-pentylcyclohexa-2,4-diene-1,1-diamine
SMILESCCCCCNC1(N)C=CC=CC1
InChIInChI=1S/C11H20N2/c1-2-3-7-10-13-11(12)8-5-4-6-9-11/h4-6,8,13H,2-3,7,9-10,12H2,1H3
InChIKeyBGQWNZSWDPBKHV-UHFFFAOYSA-N
XLogP1.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine (CID 67207509) is 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine is CCCCCNC1(N)C=CC=CC1.
What is the InChIKey of 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine?
The InChIKey is BGQWNZSWDPBKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-3-7-10-13-11(12)8-5-4-6-9-11/h4-6,8,13H,2-3,7,9-10,12H2,1H3.
What are the key properties of 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine?
1-N'-pentylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 180.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-pentylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 67207509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).