3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine

C17H28N2 — CID 64748721

IUPAC3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(c1cccc(N)c1)C1CCC(CC)CC1
InChIInChI=1S/C17H28N2/c1-3-12-19(17-7-5-6-15(18)13-17)16-10-8-14(4-2)9-11-16/h5-7,13-14,16H,3-4,8-12,18H2,1-2H3
InChIKeyYJTBGCXPYFSFNN-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.45
Rot. Bonds5

About 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine

3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine (PubChem CID 64748721) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine
PubChem CID64748721
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine
SMILESCCCN(c1cccc(N)c1)C1CCC(CC)CC1
InChIInChI=1S/C17H28N2/c1-3-12-19(17-7-5-6-15(18)13-17)16-10-8-14(4-2)9-11-16/h5-7,13-14,16H,3-4,8-12,18H2,1-2H3
InChIKeyYJTBGCXPYFSFNN-UHFFFAOYSA-N
XLogP4.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine (CID 64748721) is 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine is CCCN(c1cccc(N)c1)C1CCC(CC)CC1.
What is the InChIKey of 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine?
The InChIKey is YJTBGCXPYFSFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-3-12-19(17-7-5-6-15(18)13-17)16-10-8-14(4-2)9-11-16/h5-7,13-14,16H,3-4,8-12,18H2,1-2H3.
What are the key properties of 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine?
3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine has a molecular weight of 260.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethylcyclohexyl)-3-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 64748721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).