N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine

C18H31N3O — CID 82261405

IUPACN-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC(C)Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C18H31N3O/c1-4-21(5-2)11-6-9-19-15(3)13-16-7-8-18-17(14-16)20-10-12-22-18/h7-8,14-15,19-20H,4-6,9-13H2,1-3H3
InChIKeyOORNSNWMVRVLJZ-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.74
Rot. Bonds9

About N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine

N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 82261405) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID82261405
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNC(C)Cc1ccc2c(c1)NCCO2
InChIInChI=1S/C18H31N3O/c1-4-21(5-2)11-6-9-19-15(3)13-16-7-8-18-17(14-16)20-10-12-22-18/h7-8,14-15,19-20H,4-6,9-13H2,1-3H3
InChIKeyOORNSNWMVRVLJZ-UHFFFAOYSA-N
XLogP2.74
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-ylamino]propan-2-ol
CID 82261379
2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl-ethylamino]ethanol
CID 82071470
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(2-methoxyethyl)butan-2-amine
CID 82261347
4-[2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]ethyl]phenol
CID 82261317
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]-2-methylpropan-1-ol
CID 82261365
2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid
CID 82261323
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
N-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]-N-ethylaniline
CID 82071668
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 82261464
N',N'-diethyl-N-[1-(4-fluorophenyl)propan-2-yl]ethane-1,2-diamine
CID 62995128

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine (CID 82261405) is N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNC(C)Cc1ccc2c(c1)NCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is OORNSNWMVRVLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-4-21(5-2)11-6-9-19-15(3)13-16-7-8-18-17(14-16)20-10-12-22-18/h7-8,14-15,19-20H,4-6,9-13H2,1-3H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine?
N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 305.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 82261405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).