4-chloro-2-N-cyclooctylbenzene-1,2-diamine

C14H21ClN2 — CID 115468486

IUPAC4-chloro-2-N-cyclooctylbenzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NC1CCCCCCC1
InChIInChI=1S/C14H21ClN2/c15-11-8-9-13(16)14(10-11)17-12-6-4-2-1-3-5-7-12/h8-10,12,17H,1-7,16H2
InChIKeyNBNZPVSATYIWCT-UHFFFAOYSA-N
MW252.79 g/mol
LogP4.45
Rot. Bonds2

About 4-chloro-2-N-cyclooctylbenzene-1,2-diamine

4-chloro-2-N-cyclooctylbenzene-1,2-diamine (PubChem CID 115468486) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 4-chloro-2-N-cyclooctylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-cyclooctylbenzene-1,2-diamine
PubChem CID115468486
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name4-chloro-2-N-cyclooctylbenzene-1,2-diamine
SMILESNc1ccc(Cl)cc1NC1CCCCCCC1
InChIInChI=1S/C14H21ClN2/c15-11-8-9-13(16)14(10-11)17-12-6-4-2-1-3-5-7-12/h8-10,12,17H,1-7,16H2
InChIKeyNBNZPVSATYIWCT-UHFFFAOYSA-N
XLogP4.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 54.45
H-Bond Donors ≤ 52
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 4-chloro-2-N-cyclooctylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-cyclooctylbenzene-1,2-diamine (CID 115468486) is 4-chloro-2-N-cyclooctylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-cyclooctylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-cyclooctylbenzene-1,2-diamine is Nc1ccc(Cl)cc1NC1CCCCCCC1.
What is the InChIKey of 4-chloro-2-N-cyclooctylbenzene-1,2-diamine?
The InChIKey is NBNZPVSATYIWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c15-11-8-9-13(16)14(10-11)17-12-6-4-2-1-3-5-7-12/h8-10,12,17H,1-7,16H2.
What are the key properties of 4-chloro-2-N-cyclooctylbenzene-1,2-diamine?
4-chloro-2-N-cyclooctylbenzene-1,2-diamine has a molecular weight of 252.79 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-cyclooctylbenzene-1,2-diamine is sourced from PubChem (CID 115468486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).