(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine

C23H31ClN2O — CID 40634731

IUPAC(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
SMILESCC1(C)C[C@@H]([C@@H](CCNCc2cccnc2)Cc2ccccc2Cl)CCO1
InChIInChI=1S/C23H31ClN2O/c1-23(2)15-21(10-13-27-23)19(14-20-7-3-4-8-22(20)24)9-12-26-17-18-6-5-11-25-16-18/h3-8,11,16,19,21,26H,9-10,12-15,17H2,1-2H3/t19-,21-/m0/s1
InChIKeySTVWFWWVHLSYSO-FPOVZHCZSA-N
MW386.97 g/mol
LogP5.28
Rot. Bonds8

About (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine

(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine (PubChem CID 40634731) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
PubChem CID40634731
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC Name(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
SMILESCC1(C)C[C@@H]([C@@H](CCNCc2cccnc2)Cc2ccccc2Cl)CCO1
InChIInChI=1S/C23H31ClN2O/c1-23(2)15-21(10-13-27-23)19(14-20-7-3-4-8-22(20)24)9-12-26-17-18-6-5-11-25-16-18/h3-8,11,16,19,21,26H,9-10,12-15,17H2,1-2H3/t19-,21-/m0/s1
InChIKeySTVWFWWVHLSYSO-FPOVZHCZSA-N
XLogP5.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
The IUPAC name of (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine (CID 40634731) is (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine.
What is the SMILES notation for (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
The canonical SMILES for (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine is CC1(C)C[C@@H]([C@@H](CCNCc2cccnc2)Cc2ccccc2Cl)CCO1.
What is the InChIKey of (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
The InChIKey is STVWFWWVHLSYSO-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H31ClN2O/c1-23(2)15-21(10-13-27-23)19(14-20-7-3-4-8-22(20)24)9-12-26-17-18-6-5-11-25-16-18/h3-8,11,16,19,21,26H,9-10,12-15,17H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine?
(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine has a molecular weight of 386.97 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 40634731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).