N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane

C18H34N4O3 — CID 145314408

IUPACN-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane
SMILESCC.COc1cc(N(C)CCCN(C)CCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H28N4O3.C2H6/c1-17(2)11-12-18(3)9-6-10-19(4)14-7-8-15(20(21)22)16(13-14)23-5;1-2/h7-8,13H,6,9-12H2,1-5H3;1-2H3
InChIKeyCCUZTLGPUVXVRU-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.95
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane

N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane (PubChem CID 145314408) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane
PubChem CID145314408
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC NameN-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane
SMILESCC.COc1cc(N(C)CCCN(C)CCN(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H28N4O3.C2H6/c1-17(2)11-12-18(3)9-6-10-19(4)14-7-8-15(20(21)22)16(13-14)23-5;1-2/h7-8,13H,6,9-12H2,1-5H3;1-2H3
InChIKeyCCUZTLGPUVXVRU-UHFFFAOYSA-N
XLogP2.95
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
N'-(3-ethoxy-4-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 113285812
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
CID 133385941
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
N-[3-(3,4-dimethoxy-N-methylanilino)propyl]-N-(3,4-dimethoxyphenyl)-4-nitrobenzamide
CID 100949271
N-(2,6-dimethylphenyl)-2-(3-methoxy-N-methyl-4-nitroanilino)acetamide
CID 133334396
1-(N-ethyl-3-methoxy-4-nitroanilino)-2-methylpropan-2-ol
CID 79389692
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408
sodium 5-[3-(dimethylamino)propyl]-2-methoxy-4-nitrophenolate
CID 170865392
3-methoxy-N-methyl-N-[3-(methylamino)propyl]-4-nitrobenzamide
CID 104783349
1-N-(3-ethoxy-4-nitrophenyl)-1-N,4-dimethylpentane-1,3-diamine
CID 115318081

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane (CID 145314408) is N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane is CC.COc1cc(N(C)CCCN(C)CCN(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane?
The InChIKey is CCUZTLGPUVXVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3.C2H6/c1-17(2)11-12-18(3)9-6-10-19(4)14-7-8-15(20(21)22)16(13-14)23-5;1-2/h7-8,13H,6,9-12H2,1-5H3;1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane?
N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane has a molecular weight of 354.50 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N'-(3-methoxy-4-nitrophenyl)-N,N'-dimethylpropane-1,3-diamine;ethane is sourced from PubChem (CID 145314408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).