(E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine

C13H20N4 — CID 113414897

IUPAC(E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine
SMILESNC/C=C/CNc1ncnc2c1CCCCC2
InChIInChI=1S/C13H20N4/c14-8-4-5-9-15-13-11-6-2-1-3-7-12(11)16-10-17-13/h4-5,10H,1-3,6-9,14H2,(H,15,16,17)/b5-4+
InChIKeyPDDOLWNLZVZDST-SNAWJCMRSA-N
MW232.33 g/mol
LogP1.67
Rot. Bonds4

About (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine

(E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine (PubChem CID 113414897) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine
PubChem CID113414897
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine
SMILESNC/C=C/CNc1ncnc2c1CCCCC2
InChIInChI=1S/C13H20N4/c14-8-4-5-9-15-13-11-6-2-1-3-7-12(11)16-10-17-13/h4-5,10H,1-3,6-9,14H2,(H,15,16,17)/b5-4+
InChIKeyPDDOLWNLZVZDST-SNAWJCMRSA-N
XLogP1.67
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-enyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62831874
N-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 103525255
2,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)butane-1,4-diamine
CID 106142476
2,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pentane-1,5-diamine
CID 106143012
1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-2-methylpropan-2-ol
CID 63777387
N-(2-chloro-3-methylbutyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 113492831
N-(5-methoxypentyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 103827520
N-(2-methoxyethyl)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)ethane-1,2-diamine
CID 83030077
N-(3-methylpentan-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 114174318
N-(2-chloroprop-2-enyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 115701962
N,N-diethyl-2-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)acetamide
CID 115750983
N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 104591722

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine (CID 113414897) is (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine is NC/C=C/CNc1ncnc2c1CCCCC2.
What is the InChIKey of (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine?
The InChIKey is PDDOLWNLZVZDST-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H20N4/c14-8-4-5-9-15-13-11-6-2-1-3-7-12(11)16-10-17-13/h4-5,10H,1-3,6-9,14H2,(H,15,16,17)/b5-4+.
What are the key properties of (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine?
(E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine has a molecular weight of 232.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)but-2-ene-1,4-diamine is sourced from PubChem (CID 113414897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).