2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol

C18H21ClN2O — CID 109397389

IUPAC2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol
SMILESOCC(C1CC1)N(Cc1ccccc1)Cc1cccnc1Cl
InChIInChI=1S/C18H21ClN2O/c19-18-16(7-4-10-20-18)12-21(17(13-22)15-8-9-15)11-14-5-2-1-3-6-14/h1-7,10,15,17,22H,8-9,11-13H2
InChIKeyARAIGBUENDHKAT-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.51
Rot. Bonds7

About 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol

2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol (PubChem CID 109397389) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol.

Molecular Properties

Compound Name2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol
PubChem CID109397389
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol
SMILESOCC(C1CC1)N(Cc1ccccc1)Cc1cccnc1Cl
InChIInChI=1S/C18H21ClN2O/c19-18-16(7-4-10-20-18)12-21(17(13-22)15-8-9-15)11-14-5-2-1-3-6-14/h1-7,10,15,17,22H,8-9,11-13H2
InChIKeyARAIGBUENDHKAT-UHFFFAOYSA-N
XLogP3.51
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol?
The IUPAC name of 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol (CID 109397389) is 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol.
What is the SMILES notation for 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol?
The canonical SMILES for 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol is OCC(C1CC1)N(Cc1ccccc1)Cc1cccnc1Cl.
What is the InChIKey of 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol?
The InChIKey is ARAIGBUENDHKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c19-18-16(7-4-10-20-18)12-21(17(13-22)15-8-9-15)11-14-5-2-1-3-6-14/h1-7,10,15,17,22H,8-9,11-13H2.
What are the key properties of 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol?
2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol has a molecular weight of 316.83 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2-chloro-3-pyridinyl)methyl]amino]-2-cyclopropylethanol is sourced from PubChem (CID 109397389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).