N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine

C14H23N3O3 — CID 2966104

IUPACN',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
SMILESCN(C)CCNCCCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-16(2)10-9-15-8-3-4-11-20-14-7-5-6-13(12-14)17(18)19/h5-7,12,15H,3-4,8-11H2,1-2H3
InChIKeyLQJJFHFZXBNAPE-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.90
Rot. Bonds10

About N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine

N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine (PubChem CID 2966104) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
PubChem CID2966104
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC NameN',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
SMILESCN(C)CCNCCCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O3/c1-16(2)10-9-15-8-3-4-11-20-14-7-5-6-13(12-14)17(18)19/h5-7,12,15H,3-4,8-11H2,1-2H3
InChIKeyLQJJFHFZXBNAPE-UHFFFAOYSA-N
XLogP1.90
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-nitro-3-octoxybenzene
CID 3442932
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
CID 57448093
4-(3-nitrophenoxy)butan-2-one
CID 60693072
N',N'-dimethyl-N-[3-[3-(trifluoromethyl)phenoxy]propyl]ethane-1,2-diamine
CID 2966014
N-methyl-N-[3-(3-nitrophenoxy)propyl]thiophen-3-amine
CID 86203088
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
N',N'-dimethyl-N-[4-(4-methylphenoxy)butyl]ethane-1,2-diamine
CID 82097769
1-nitro-3-pent-4-enoxybenzene
CID 11183362
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine (CID 2966104) is N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine is CN(C)CCNCCCCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine?
The InChIKey is LQJJFHFZXBNAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-16(2)10-9-15-8-3-4-11-20-14-7-5-6-13(12-14)17(18)19/h5-7,12,15H,3-4,8-11H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine has a molecular weight of 281.36 g/mol, XLogP of 1.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine is sourced from PubChem (CID 2966104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).