N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine

C20H34NO2P — CID 46702321

IUPACN-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
SMILESCCCCN[P@@](=O)(O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C20H34NO2P/c1-5-6-14-21-24(22,18-10-8-7-9-11-18)23-20-15-17(4)12-13-19(20)16(2)3/h7-11,16-17,19-20H,5-6,12-15H2,1-4H3,(H,21,22)/t17-,19+,20-,24-/m0/s1
InChIKeyLSOGZDLDYBRFQQ-GHCZAOPSSA-N
MW351.47 g/mol
LogP5.37
Rot. Bonds8

About N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine

N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine (PubChem CID 46702321) has the molecular formula C20H34NO2P and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine.

Molecular Properties

Compound NameN-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
PubChem CID46702321
Molecular FormulaC20H34NO2P
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC NameN-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine
SMILESCCCCN[P@@](=O)(O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)c1ccccc1
InChIInChI=1S/C20H34NO2P/c1-5-6-14-21-24(22,18-10-8-7-9-11-18)23-20-15-17(4)12-13-19(20)16(2)3/h7-11,16-17,19-20H,5-6,12-15H2,1-4H3,(H,21,22)/t17-,19+,20-,24-/m0/s1
InChIKeyLSOGZDLDYBRFQQ-GHCZAOPSSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-phenylmethanamine
CID 11909076
N-[(5-methyl-2-propan-2-ylcyclohexyl)oxy-phenylphosphoryl]propan-2-amine
CID 3577659
N-[[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11907532
2-methyl-N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]propan-2-amine
CID 11899942
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 11792591
[[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]benzene
CID 98130025
4-ethoxy-N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11864676
4-ethoxy-N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]aniline
CID 11914102
N-[[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]-1-pyridin-3-ylmethanamine
CID 25358059
N-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]pyridin-2-amine
CID 129470795
[2-diethoxyphosphorylethyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]benzene
CID 11604696
[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]methylbenzene
CID 102262705

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine?
The IUPAC name of N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine (CID 46702321) is N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine.
What is the SMILES notation for N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine?
The canonical SMILES for N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine is CCCCN[P@@](=O)(O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)c1ccccc1.
What is the InChIKey of N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine?
The InChIKey is LSOGZDLDYBRFQQ-GHCZAOPSSA-N. The full InChI is InChI=1S/C20H34NO2P/c1-5-6-14-21-24(22,18-10-8-7-9-11-18)23-20-15-17(4)12-13-19(20)16(2)3/h7-11,16-17,19-20H,5-6,12-15H2,1-4H3,(H,21,22)/t17-,19+,20-,24-/m0/s1.
What are the key properties of N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine?
N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine has a molecular weight of 351.47 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylphosphoryl]butan-1-amine is sourced from PubChem (CID 46702321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).