(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine

C23H39NO2 — CID 2028700

IUPAC(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
SMILESCC(C)Oc1ccc(CNCC[C@@H](C(C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H39NO2/c1-17(2)22(20-12-14-25-23(5,6)15-20)11-13-24-16-19-7-9-21(10-8-19)26-18(3)4/h7-10,17-18,20,22,24H,11-16H2,1-6H3/t20-,22-/m0/s1
InChIKeyXSQWQHCMNCZHKU-UNMCSNQZSA-N
MW361.57 g/mol
LogP5.43
Rot. Bonds9

About (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine

(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine (PubChem CID 2028700) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
PubChem CID2028700
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine
SMILESCC(C)Oc1ccc(CNCC[C@@H](C(C)C)[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H39NO2/c1-17(2)22(20-12-14-25-23(5,6)15-20)11-13-24-16-19-7-9-21(10-8-19)26-18(3)4/h7-10,17-18,20,22,24H,11-16H2,1-6H3/t20-,22-/m0/s1
InChIKeyXSQWQHCMNCZHKU-UNMCSNQZSA-N
XLogP5.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.57
LogP ≤ 55.43
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 (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
The IUPAC name of (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine (CID 2028700) is (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine.
What is the SMILES notation for (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
The canonical SMILES for (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine is CC(C)Oc1ccc(CNCC[C@@H](C(C)C)[C@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
The InChIKey is XSQWQHCMNCZHKU-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H39NO2/c1-17(2)22(20-12-14-25-23(5,6)15-20)11-13-24-16-19-7-9-21(10-8-19)26-18(3)4/h7-10,17-18,20,22,24H,11-16H2,1-6H3/t20-,22-/m0/s1.
What are the key properties of (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine?
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine has a molecular weight of 361.57 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 2028700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).