(2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine

C18H24ClN3O2 — CID 134158303

IUPAC(2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine
SMILESCOc1ccc(NC[C@@H](N)CC(C)C)c(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H24ClN3O2/c1-12(2)10-14(20)11-21-16-8-9-17(23-3)22-18(16)24-15-6-4-13(19)5-7-15/h4-9,12,14,21H,10-11,20H2,1-3H3/t14-/m0/s1
InChIKeyQZXKYANAIMDQEH-AWEZNQCLSA-N
MW349.86 g/mol
LogP4.32
Rot. Bonds8

About (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine

(2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine (PubChem CID 134158303) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine
PubChem CID134158303
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine
SMILESCOc1ccc(NC[C@@H](N)CC(C)C)c(Oc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H24ClN3O2/c1-12(2)10-14(20)11-21-16-8-9-17(23-3)22-18(16)24-15-6-4-13(19)5-7-15/h4-9,12,14,21H,10-11,20H2,1-3H3/t14-/m0/s1
InChIKeyQZXKYANAIMDQEH-AWEZNQCLSA-N
XLogP4.32
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine?
The IUPAC name of (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine (CID 134158303) is (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine is COc1ccc(NC[C@@H](N)CC(C)C)c(Oc2ccc(Cl)cc2)n1.
What is the InChIKey of (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine?
The InChIKey is QZXKYANAIMDQEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-12(2)10-14(20)11-21-16-8-9-17(23-3)22-18(16)24-15-6-4-13(19)5-7-15/h4-9,12,14,21H,10-11,20H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine?
(2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine has a molecular weight of 349.86 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[2-(4-chlorophenoxy)-6-methoxy-3-pyridinyl]-4-methylpentane-1,2-diamine is sourced from PubChem (CID 134158303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).