[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid

C18H31N2O3P — CID 23884738

IUPAC[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid
SMILESCC(C)CN(Cc1ccc(CP(=O)(O)O)cc1)C1CCC(N)CC1
InChIInChI=1S/C18H31N2O3P/c1-14(2)11-20(18-9-7-17(19)8-10-18)12-15-3-5-16(6-4-15)13-24(21,22)23/h3-6,14,17-18H,7-13,19H2,1-2H3,(H2,21,22,23)
InChIKeyMNAXXSMDOSMVQJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.09
Rot. Bonds7

About [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid

[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid (PubChem CID 23884738) has the molecular formula C18H31N2O3P and a molecular weight of 354.43 g/mol. Its IUPAC name is [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid
PubChem CID23884738
Molecular FormulaC18H31N2O3P
Molecular Weight354.43 g/mol
Exact Mass354.21
IUPAC Name[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid
SMILESCC(C)CN(Cc1ccc(CP(=O)(O)O)cc1)C1CCC(N)CC1
InChIInChI=1S/C18H31N2O3P/c1-14(2)11-20(18-9-7-17(19)8-10-18)12-15-3-5-16(6-4-15)13-24(21,22)23/h3-6,14,17-18H,7-13,19H2,1-2H3,(H2,21,22,23)
InChIKeyMNAXXSMDOSMVQJ-UHFFFAOYSA-N
XLogP3.09
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-aminocyclohexyl)-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
CID 23967358
[4-[[(4-aminocyclohexyl)-[(4-cyanophenyl)methyl]amino]methyl]phenyl]methylphosphonic acid
CID 23994313
[4-[[(4-aminocyclohexyl)-(3,3-dimethylbutanoyl)amino]methyl]phenyl]methylphosphonic acid
CID 23731868
N-[(4-bromophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 60733586
4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610
4-[[4-[1,3-benzodioxol-5-ylmethyl(2-methylpropyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23769060
4-N-(2-methylbutyl)-4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine
CID 23732317
4-N-[(4-tert-butylphenyl)methyl]-4-N-(2-ethylbutyl)cyclohexane-1,4-diamine
CID 23793066
N-[[4-[1-(methylamino)propan-2-yl]phenyl]methyl]-N-(2-methylpropyl)cyclopropanamine
CID 105347323
4-[[(4-aminocyclohexyl)-ethylamino]methyl]benzamide
CID 79115625
4-[[4-[2-methylbutyl-[(4-nitrophenyl)methyl]amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23993708
4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine
CID 23939860

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid (CID 23884738) is [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid is CC(C)CN(Cc1ccc(CP(=O)(O)O)cc1)C1CCC(N)CC1.
What is the InChIKey of [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid?
The InChIKey is MNAXXSMDOSMVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N2O3P/c1-14(2)11-20(18-9-7-17(19)8-10-18)12-15-3-5-16(6-4-15)13-24(21,22)23/h3-6,14,17-18H,7-13,19H2,1-2H3,(H2,21,22,23).
What are the key properties of [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid?
[4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid has a molecular weight of 354.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-aminocyclohexyl)-(2-methylpropyl)amino]methyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 23884738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).