N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline

C16H18ClN3O — CID 86766833

IUPACN-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
SMILESClc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cn1
InChIInChI=1S/C16H18ClN3O/c17-16-6-1-12(10-20-16)9-19-14-4-2-13(3-5-14)15-11-18-7-8-21-15/h1-6,10,15,18-19H,7-9,11H2/t15-/m1/s1
InChIKeyKKRDGEPWROLZPG-OAHLLOKOSA-N
MW303.79 g/mol
LogP3.01
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline

N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline (PubChem CID 86766833) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
PubChem CID86766833
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
SMILESClc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cn1
InChIInChI=1S/C16H18ClN3O/c17-16-6-1-12(10-20-16)9-19-14-4-2-13(3-5-14)15-11-18-7-8-21-15/h1-6,10,15,18-19H,7-9,11H2/t15-/m1/s1
InChIKeyKKRDGEPWROLZPG-OAHLLOKOSA-N
XLogP3.01
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline (CID 86766833) is N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline is Clc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cn1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
The InChIKey is KKRDGEPWROLZPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-16-6-1-12(10-20-16)9-19-14-4-2-13(3-5-14)15-11-18-7-8-21-15/h1-6,10,15,18-19H,7-9,11H2/t15-/m1/s1.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline has a molecular weight of 303.79 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline is sourced from PubChem (CID 86766833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).