N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine

C16H27NO — CID 89240463

IUPACN-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine
SMILESC=CO[C@H](CN(CCC)C(C)C)C1C=CC=CC1
InChIInChI=1S/C16H27NO/c1-5-12-17(14(3)4)13-16(18-6-2)15-10-8-7-9-11-15/h6-10,14-16H,2,5,11-13H2,1,3-4H3/t15?,16-/m1/s1
InChIKeySRICEXBEXJEQPV-OEMAIJDKSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds8

About N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine

N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine (PubChem CID 89240463) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine
PubChem CID89240463
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine
SMILESC=CO[C@H](CN(CCC)C(C)C)C1C=CC=CC1
InChIInChI=1S/C16H27NO/c1-5-12-17(14(3)4)13-16(18-6-2)15-10-8-7-9-11-15/h6-10,14-16H,2,5,11-13H2,1,3-4H3/t15?,16-/m1/s1
InChIKeySRICEXBEXJEQPV-OEMAIJDKSA-N
XLogP3.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine?
The IUPAC name of N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine (CID 89240463) is N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine?
The canonical SMILES for N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine is C=CO[C@H](CN(CCC)C(C)C)C1C=CC=CC1.
What is the InChIKey of N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine?
The InChIKey is SRICEXBEXJEQPV-OEMAIJDKSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-12-17(14(3)4)13-16(18-6-2)15-10-8-7-9-11-15/h6-10,14-16H,2,5,11-13H2,1,3-4H3/t15?,16-/m1/s1.
What are the key properties of N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine?
N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexa-2,4-dien-1-yl-2-ethenoxyethyl]-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 89240463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).