2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine

C18H25ClN2 — CID 63451178

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CC3CC2C2CCCC32)cc1Cl
InChIInChI=1S/C18H25ClN2/c1-21(2)18-7-6-12(10-16(18)19)20-17-9-11-8-15(17)14-5-3-4-13(11)14/h6-7,10-11,13-15,17,20H,3-5,8-9H2,1-2H3
InChIKeyVPILBRLHKJSRFF-UHFFFAOYSA-N
MW304.87 g/mol
LogP4.64
Rot. Bonds3

About 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine (PubChem CID 63451178) has the molecular formula C18H25ClN2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine
PubChem CID63451178
Molecular FormulaC18H25ClN2
Molecular Weight304.87 g/mol
Exact Mass304.17
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CC3CC2C2CCCC32)cc1Cl
InChIInChI=1S/C18H25ClN2/c1-21(2)18-7-6-12(10-16(18)19)20-17-9-11-8-15(17)14-5-3-4-13(11)14/h6-7,10-11,13-15,17,20H,3-5,8-9H2,1-2H3
InChIKeyVPILBRLHKJSRFF-UHFFFAOYSA-N
XLogP4.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine (CID 63451178) is 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine is CN(C)c1ccc(NC2CC3CC2C2CCCC32)cc1Cl.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine?
The InChIKey is VPILBRLHKJSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-21(2)18-7-6-12(10-16(18)19)20-17-9-11-8-15(17)14-5-3-4-13(11)14/h6-7,10-11,13-15,17,20H,3-5,8-9H2,1-2H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine has a molecular weight of 304.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-(8-tricyclo[5.2.1.02,6]decanyl)benzene-1,4-diamine is sourced from PubChem (CID 63451178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).