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

C17H22ClN3O — CID 134158265

IUPAC(2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine
SMILESCC(C)C[C@H](N)CNc1cccnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O/c1-12(2)10-14(19)11-21-16-4-3-9-20-17(16)22-15-7-5-13(18)6-8-15/h3-9,12,14,21H,10-11,19H2,1-2H3/t14-/m0/s1
InChIKeyHMFDVAQKSIIONJ-AWEZNQCLSA-N
MW319.84 g/mol
LogP4.31
Rot. Bonds7

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

(2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine (PubChem CID 134158265) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine
PubChem CID134158265
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name(2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine
SMILESCC(C)C[C@H](N)CNc1cccnc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O/c1-12(2)10-14(19)11-21-16-4-3-9-20-17(16)22-15-7-5-13(18)6-8-15/h3-9,12,14,21H,10-11,19H2,1-2H3/t14-/m0/s1
InChIKeyHMFDVAQKSIIONJ-AWEZNQCLSA-N
XLogP4.31
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine?
The IUPAC name of (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine (CID 134158265) is (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine is CC(C)C[C@H](N)CNc1cccnc1Oc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine?
The InChIKey is HMFDVAQKSIIONJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12(2)10-14(19)11-21-16-4-3-9-20-17(16)22-15-7-5-13(18)6-8-15/h3-9,12,14,21H,10-11,19H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine?
(2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine has a molecular weight of 319.84 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[2-(4-chlorophenoxy)-3-pyridinyl]-4-methylpentane-1,2-diamine is sourced from PubChem (CID 134158265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).