4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine

C18H26N2 — CID 79111804

IUPAC4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(CC#Cc1ccccc1)C1CCC(N)CC1
InChIInChI=1S/C18H26N2/c1-2-14-20(18-12-10-17(19)11-13-18)15-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,10-15,19H2,1H3
InChIKeyCUNMOCAEEUBFPF-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.02
Rot. Bonds4

About 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine

4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine (PubChem CID 79111804) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine
PubChem CID79111804
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(CC#Cc1ccccc1)C1CCC(N)CC1
InChIInChI=1S/C18H26N2/c1-2-14-20(18-12-10-17(19)11-13-18)15-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,10-15,19H2,1H3
InChIKeyCUNMOCAEEUBFPF-UHFFFAOYSA-N
XLogP3.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine (CID 79111804) is 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine is CCCN(CC#Cc1ccccc1)C1CCC(N)CC1.
What is the InChIKey of 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine?
The InChIKey is CUNMOCAEEUBFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-2-14-20(18-12-10-17(19)11-13-18)15-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,2,10-15,19H2,1H3.
What are the key properties of 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine?
4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine has a molecular weight of 270.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-phenylprop-2-ynyl)-4-N-propylcyclohexane-1,4-diamine is sourced from PubChem (CID 79111804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).