N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine

C19H31NO — CID 4564356

IUPACN-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine
SMILESCC(C)C1(CCNCc2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C19H31NO/c1-16(2)19(11-13-21-18(3,4)15-19)10-12-20-14-17-8-6-5-7-9-17/h5-9,16,20H,10-15H2,1-4H3
InChIKeyTYGKGDQDEMPMLP-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.40
Rot. Bonds6

About N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine

N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine (PubChem CID 4564356) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine
PubChem CID4564356
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC NameN-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine
SMILESCC(C)C1(CCNCc2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C19H31NO/c1-16(2)19(11-13-21-18(3,4)15-19)10-12-20-14-17-8-6-5-7-9-17/h5-9,16,20H,10-15H2,1-4H3
InChIKeyTYGKGDQDEMPMLP-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine?
The IUPAC name of N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine (CID 4564356) is N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine is CC(C)C1(CCNCc2ccccc2)CCOC(C)(C)C1.
What is the InChIKey of N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine?
The InChIKey is TYGKGDQDEMPMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-16(2)19(11-13-21-18(3,4)15-19)10-12-20-14-17-8-6-5-7-9-17/h5-9,16,20H,10-15H2,1-4H3.
What are the key properties of N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine?
N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine has a molecular weight of 289.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethanamine is sourced from PubChem (CID 4564356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).