N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine

C13H21ClNO2P — CID 143327990

IUPACN-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine
SMILESCOCC(C)(C)NP(C)OC1=CC=C(Cl)C=CC1
InChIInChI=1S/C13H21ClNO2P/c1-13(2,10-16-3)15-18(4)17-12-7-5-6-11(14)8-9-12/h5-6,8-9,15H,7,10H2,1-4H3
InChIKeyMMASXEWNAVWNPE-UHFFFAOYSA-N
MW289.74 g/mol
LogP3.93
Rot. Bonds6

About N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine

N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine (PubChem CID 143327990) has the molecular formula C13H21ClNO2P and a molecular weight of 289.74 g/mol. Its IUPAC name is N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine
PubChem CID143327990
Molecular FormulaC13H21ClNO2P
Molecular Weight289.74 g/mol
Exact Mass289.10
IUPAC NameN-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine
SMILESCOCC(C)(C)NP(C)OC1=CC=C(Cl)C=CC1
InChIInChI=1S/C13H21ClNO2P/c1-13(2,10-16-3)15-18(4)17-12-7-5-6-11(14)8-9-12/h5-6,8-9,15H,7,10H2,1-4H3
InChIKeyMMASXEWNAVWNPE-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-N-(1-methoxy-2-methylpropan-2-yl)pyrimidin-4-amine
CID 130569788
N-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 115608043
ethane;1-ethoxy-4-methylcyclohepta-1,3,5-triene
CID 164862064
3,5-bis(methoxymethyl)-3,5-dimethylheptane
CID 21036025
ethane;N-ethyl-1-methoxy-2-methylpropan-2-amine
CID 177317291
1-methoxy-2,2-dimethylpentane
CID 57120820
4-ethoxy-N-(1-methoxy-2-methylpropan-2-yl)-6-methylpyrimidin-2-amine
CID 113470425
3,6-dichloro-N-(1-methoxy-2-methylpropan-2-yl)pyridine-2-carboxamide
CID 115606622
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 113470358
N-(2-ethylsulfanylethyl)-1-methoxy-2-methylpropan-2-amine
CID 115648465
5-chloro-N-(1-methoxy-2-methylpropan-2-yl)-2-nitroaniline
CID 22922509
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 104878972

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine?
The IUPAC name of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine (CID 143327990) is N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine.
What is the SMILES notation for N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine?
The canonical SMILES for N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine is COCC(C)(C)NP(C)OC1=CC=C(Cl)C=CC1.
What is the InChIKey of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine?
The InChIKey is MMASXEWNAVWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClNO2P/c1-13(2,10-16-3)15-18(4)17-12-7-5-6-11(14)8-9-12/h5-6,8-9,15H,7,10H2,1-4H3.
What are the key properties of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine?
N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine has a molecular weight of 289.74 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)oxy-methylphosphanyl]-1-methoxy-2-methylpropan-2-amine is sourced from PubChem (CID 143327990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).