N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine

C21H36N2O — CID 4893494

IUPACN-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18/h5-9,19-20,22H,10-17H2,1-4H3
InChIKeyKRSFVMWBUGYVDM-UHFFFAOYSA-N
MW332.53 g/mol
LogP3.59
Rot. Bonds9

About N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine

N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 4893494) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID4893494
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18/h5-9,19-20,22H,10-17H2,1-4H3
InChIKeyKRSFVMWBUGYVDM-UHFFFAOYSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine (CID 4893494) is N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCCC(Cc1ccccc1)C1CCOC(C)(C)C1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KRSFVMWBUGYVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18/h5-9,19-20,22H,10-17H2,1-4H3.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 332.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyloxan-4-yl)-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 4893494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).