N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine

C12H21N2O2P — CID 10563011

IUPACN-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine
SMILESCCCCNP(=O)(CN)OCc1ccccc1
InChIInChI=1S/C12H21N2O2P/c1-2-3-9-14-17(15,11-13)16-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11,13H2,1H3,(H,14,15)
InChIKeyRKPDXMITLUHJPU-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.70
Rot. Bonds8

About N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine

N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine (PubChem CID 10563011) has the molecular formula C12H21N2O2P and a molecular weight of 256.29 g/mol. Its IUPAC name is N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine.

Molecular Properties

Compound NameN-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine
PubChem CID10563011
Molecular FormulaC12H21N2O2P
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC NameN-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine
SMILESCCCCNP(=O)(CN)OCc1ccccc1
InChIInChI=1S/C12H21N2O2P/c1-2-3-9-14-17(15,11-13)16-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11,13H2,1H3,(H,14,15)
InChIKeyRKPDXMITLUHJPU-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[phenyl(phenylmethoxy)phosphoryl]urea
CID 125498774
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288
N-[butylamino(phenyl)phosphoryl]butan-1-amine
CID 12884898
[fluoro(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 14175848
[[(E)-hex-2-enyl]-phenylmethoxyphosphoryl]methanamine
CID 129383395
N-butyl-2-phenylmethoxyacetamide
CID 126717674
benzyl hexadecyl methyl phosphate
CID 57042032
azane;benzyl hexadecyl hydrogen phosphate
CID 174524131
dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
benzyl 3-(butylamino)-2-methylpropanoate
CID 106483881
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821

Frequently Asked Questions

What is the IUPAC name of N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine?
The IUPAC name of N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine (CID 10563011) is N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine.
What is the SMILES notation for N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine?
The canonical SMILES for N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine is CCCCNP(=O)(CN)OCc1ccccc1.
What is the InChIKey of N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine?
The InChIKey is RKPDXMITLUHJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O2P/c1-2-3-9-14-17(15,11-13)16-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11,13H2,1H3,(H,14,15).
What are the key properties of N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine?
N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine has a molecular weight of 256.29 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[aminomethyl(phenylmethoxy)phosphoryl]butan-1-amine is sourced from PubChem (CID 10563011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).