(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine

C21H33NO — CID 7095027

IUPAC(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine
SMILESCC(C)[C@]1(CCNC/C=C/c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C21H33NO/c1-18(2)21(13-16-23-20(3,4)17-21)12-15-22-14-8-11-19-9-6-5-7-10-19/h5-11,18,22H,12-17H2,1-4H3/b11-8+/t21-/m1/s1
InChIKeyRZZSOZXENAQHQI-OGECGYFKSA-N
MW315.50 g/mol
LogP4.91
Rot. Bonds7

About (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine

(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine (PubChem CID 7095027) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine
PubChem CID7095027
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine
SMILESCC(C)[C@]1(CCNC/C=C/c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C21H33NO/c1-18(2)21(13-16-23-20(3,4)17-21)12-15-22-14-8-11-19-9-6-5-7-10-19/h5-11,18,22H,12-17H2,1-4H3/b11-8+/t21-/m1/s1
InChIKeyRZZSOZXENAQHQI-OGECGYFKSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 54.91
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 (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine?
The IUPAC name of (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine (CID 7095027) is (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine?
The canonical SMILES for (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine is CC(C)[C@]1(CCNC/C=C/c2ccccc2)CCOC(C)(C)C1.
What is the InChIKey of (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine?
The InChIKey is RZZSOZXENAQHQI-OGECGYFKSA-N. The full InChI is InChI=1S/C21H33NO/c1-18(2)21(13-16-23-20(3,4)17-21)12-15-22-14-8-11-19-9-6-5-7-10-19/h5-11,18,22H,12-17H2,1-4H3/b11-8+/t21-/m1/s1.
What are the key properties of (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine?
(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine has a molecular weight of 315.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 7095027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).