N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine

C20H31NO — CID 164625324

IUPACN-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
SMILESc1ccc([C@H]2CCC[C@@H](CCNCC3CCCCC3)O2)cc1
InChIInChI=1S/C20H31NO/c1-3-8-17(9-4-1)16-21-15-14-19-12-7-13-20(22-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,19-21H,1,3-4,7-9,12-16H2/t19-,20+/m0/s1
InChIKeyZSVPNFIKILBFIS-VQTJNVASSA-N
MW301.47 g/mol
LogP4.86
Rot. Bonds6

About N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine

N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine (PubChem CID 164625324) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
PubChem CID164625324
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC NameN-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine
SMILESc1ccc([C@H]2CCC[C@@H](CCNCC3CCCCC3)O2)cc1
InChIInChI=1S/C20H31NO/c1-3-8-17(9-4-1)16-21-15-14-19-12-7-13-20(22-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,19-21H,1,3-4,7-9,12-16H2/t19-,20+/m0/s1
InChIKeyZSVPNFIKILBFIS-VQTJNVASSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.86
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-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine?
The IUPAC name of N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine (CID 164625324) is N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine?
The canonical SMILES for N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine is c1ccc([C@H]2CCC[C@@H](CCNCC3CCCCC3)O2)cc1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine?
The InChIKey is ZSVPNFIKILBFIS-VQTJNVASSA-N. The full InChI is InChI=1S/C20H31NO/c1-3-8-17(9-4-1)16-21-15-14-19-12-7-13-20(22-19)18-10-5-2-6-11-18/h2,5-6,10-11,17,19-21H,1,3-4,7-9,12-16H2/t19-,20+/m0/s1.
What are the key properties of N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine?
N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine has a molecular weight of 301.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[(2S,6R)-6-phenyloxan-2-yl]ethanamine is sourced from PubChem (CID 164625324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).