N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine

C21H32N4O2P2 — CID 22670632

IUPACN-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine
SMILESCC1(C)CC(CNP(=O)(c2ccccc2)c2ccccc2)CC(NP(N)(N)=O)C1
InChIInChI=1S/C21H32N4O2P2/c1-21(2)14-17(13-18(15-21)25-29(22,23)27)16-24-28(26,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,24,26)(H5,22,23,25,27)
InChIKeySDNQSWVVWAYTJG-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.32
Rot. Bonds7

About N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine

N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine (PubChem CID 22670632) has the molecular formula C21H32N4O2P2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine
PubChem CID22670632
Molecular FormulaC21H32N4O2P2
Molecular Weight434.46 g/mol
Exact Mass434.20
IUPAC NameN-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine
SMILESCC1(C)CC(CNP(=O)(c2ccccc2)c2ccccc2)CC(NP(N)(N)=O)C1
InChIInChI=1S/C21H32N4O2P2/c1-21(2)14-17(13-18(15-21)25-29(22,23)27)16-24-28(26,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,24,26)(H5,22,23,25,27)
InChIKeySDNQSWVVWAYTJG-UHFFFAOYSA-N
XLogP3.32
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine?
The IUPAC name of N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine (CID 22670632) is N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine?
The canonical SMILES for N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine is CC1(C)CC(CNP(=O)(c2ccccc2)c2ccccc2)CC(NP(N)(N)=O)C1.
What is the InChIKey of N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine?
The InChIKey is SDNQSWVVWAYTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2P2/c1-21(2)14-17(13-18(15-21)25-29(22,23)27)16-24-28(26,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3,(H,24,26)(H5,22,23,25,27).
What are the key properties of N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine?
N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine has a molecular weight of 434.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-diaminophosphoryl-5-[(diphenylphosphorylamino)methyl]-3,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 22670632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).