1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine

C16H28N2 — CID 89037607

IUPAC1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine
SMILESC=C(CCCCC)N(C1=CC=CCC1)C(C)NC
InChIInChI=1S/C16H28N2/c1-5-6-8-11-14(2)18(15(3)17-4)16-12-9-7-10-13-16/h7,9,12,15,17H,2,5-6,8,10-11,13H2,1,3-4H3
InChIKeyIDXXMEAMGFOAHR-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.18
Rot. Bonds8

About 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine

1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine (PubChem CID 89037607) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine
PubChem CID89037607
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine
SMILESC=C(CCCCC)N(C1=CC=CCC1)C(C)NC
InChIInChI=1S/C16H28N2/c1-5-6-8-11-14(2)18(15(3)17-4)16-12-9-7-10-13-16/h7,9,12,15,17H,2,5-6,8,10-11,13H2,1,3-4H3
InChIKeyIDXXMEAMGFOAHR-UHFFFAOYSA-N
XLogP4.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
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'}

Analyze 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 156075533
CID 156075533
CID 174362794
CID 174362794
CID 129892216
CID 129892216
CID 176962601
CID 176962601
CID 19049038
CID 19049038
CID 19049091
CID 19049091
CID 19049129
CID 19049129
CID 67207509
CID 67207509
CID 70367347
CID 70367347
CID 70856813
CID 70856813
CID 70856829
CID 70856829
CID 70856858
CID 70856858

Frequently Asked Questions

What is the IUPAC name of 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine?
The IUPAC name of 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine (CID 89037607) is 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine.
What is the SMILES notation for 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine?
The canonical SMILES for 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine is C=C(CCCCC)N(C1=CC=CCC1)C(C)NC.
What is the InChIKey of 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine?
The InChIKey is IDXXMEAMGFOAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-6-8-11-14(2)18(15(3)17-4)16-12-9-7-10-13-16/h7,9,12,15,17H,2,5-6,8,10-11,13H2,1,3-4H3.
What are the key properties of 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine?
1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine has a molecular weight of 248.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-cyclohexa-1,3-dien-1-yl-1-N'-hept-1-en-2-yl-1-N-methylethane-1,1-diamine is sourced from PubChem (CID 89037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).