(1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine

C21H28NOP — CID 45379873

IUPAC(1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N[P@](=O)(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H28NOP/c1-17(2)16-20(18-12-8-6-9-13-18)22-24(23,21(3,4)5)19-14-10-7-11-15-19/h6-15,20H,1,16H2,2-5H3,(H,22,23)/t20-,24+/m1/s1
InChIKeyYESMMMJNSIJGPC-YKSBVNFPSA-N
MW341.44 g/mol
LogP5.69
Rot. Bonds6

About (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine

(1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine (PubChem CID 45379873) has the molecular formula C21H28NOP and a molecular weight of 341.44 g/mol. Its IUPAC name is (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine
PubChem CID45379873
Molecular FormulaC21H28NOP
Molecular Weight341.44 g/mol
Exact Mass341.19
IUPAC Name(1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N[P@](=O)(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C21H28NOP/c1-17(2)16-20(18-12-8-6-9-13-18)22-24(23,21(3,4)5)19-14-10-7-11-15-19/h6-15,20H,1,16H2,2-5H3,(H,22,23)/t20-,24+/m1/s1
InChIKeyYESMMMJNSIJGPC-YKSBVNFPSA-N
XLogP5.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-1-phenylbut-3-enyl)acetamide
CID 69439748
(3-methyl-1-phenylbut-3-enyl)hydrazine
CID 105199371
4-(2,4-dimethylpent-4-enoylamino)-4-phenylbutanoic acid
CID 120686341
(1S)-N-[tert-butyl(phenyl)phosphoryl]-1-phenyl-1-(2,4,6-trimethylphenyl)methanamine
CID 45379872
1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004229
(2S)-2,4-dimethyl-N-[(1S)-1-phenylethyl]pent-4-enamide
CID 135041041
(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine
CID 139116114
(4R,5R)-2,7-dimethyl-4-N,5-N-bis[(1S)-1-phenylethyl]octa-1,7-diene-4,5-diamine
CID 101057436
[tert-butyl(methyl)phosphoryl]benzene
CID 12568654
[tert-butyl(methyl)phosphoryl]benzene
CID 12568653
methyl (3R)-3-diphenylphosphoryl-3-phenylpropanoate
CID 102493910
methyl 3-diphenylphosphoryl-3-phenylpropanoate
CID 139256756

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine?
The IUPAC name of (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine (CID 45379873) is (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine.
What is the SMILES notation for (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine?
The canonical SMILES for (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine is C=C(C)C[C@@H](N[P@](=O)(c1ccccc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine?
The InChIKey is YESMMMJNSIJGPC-YKSBVNFPSA-N. The full InChI is InChI=1S/C21H28NOP/c1-17(2)16-20(18-12-8-6-9-13-18)22-24(23,21(3,4)5)19-14-10-7-11-15-19/h6-15,20H,1,16H2,2-5H3,(H,22,23)/t20-,24+/m1/s1.
What are the key properties of (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine?
(1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine has a molecular weight of 341.44 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[tert-butyl(phenyl)phosphoryl]-3-methyl-1-phenylbut-3-en-1-amine is sourced from PubChem (CID 45379873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).