N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine

C17H21ClN2 — CID 65484317

IUPACN-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine
SMILESCc1ccnc(Cl)c1NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21ClN2/c1-12-9-10-19-16(18)15(12)20-11-13-5-7-14(8-6-13)17(2,3)4/h5-10,20H,11H2,1-4H3
InChIKeyQQUXLMZGHJGTAO-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.95
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine

N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine (PubChem CID 65484317) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine
PubChem CID65484317
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine
SMILESCc1ccnc(Cl)c1NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21ClN2/c1-12-9-10-19-16(18)15(12)20-11-13-5-7-14(8-6-13)17(2,3)4/h5-10,20H,11H2,1-4H3
InChIKeyQQUXLMZGHJGTAO-UHFFFAOYSA-N
XLogP4.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine (CID 65484317) is N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine is Cc1ccnc(Cl)c1NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine?
The InChIKey is QQUXLMZGHJGTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-12-9-10-19-16(18)15(12)20-11-13-5-7-14(8-6-13)17(2,3)4/h5-10,20H,11H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine?
N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine has a molecular weight of 288.82 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-chloro-4-methylpyridin-3-amine is sourced from PubChem (CID 65484317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).