N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine

C12H21N5O2 — CID 18335019

IUPACN',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine
SMILESCN(C)CCNCCN(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H21N5O2/c1-15(2)8-6-13-7-9-16(3)12-5-4-11(10-14-12)17(18)19/h4-5,10,13H,6-9H2,1-3H3
InChIKeyKRQAXPHWJMKEDL-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.58
Rot. Bonds8

About N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine (PubChem CID 18335019) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine
PubChem CID18335019
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine
SMILESCN(C)CCNCCN(C)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H21N5O2/c1-15(2)8-6-13-7-9-16(3)12-5-4-11(10-14-12)17(18)19/h4-5,10,13H,6-9H2,1-3H3
InChIKeyKRQAXPHWJMKEDL-UHFFFAOYSA-N
XLogP0.58
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-methyl-5-nitro-N-(2-piperazin-1-ylethyl)pyridin-2-amine
CID 63266171
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine
CID 30639165
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
2-[methyl-(5-nitro-2-pyridinyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 30640551
N-methyl-1-(5-nitro-2-pyridinyl)methanamine
CID 144940815
N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 133271782
N-[(2R)-1-ethylsulfanylpropan-2-yl]-N-methyl-5-nitropyridin-2-amine
CID 95968534
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
N',N'-dimethyl-N-(7-nitroquinolin-4-yl)ethane-1,2-diamine
CID 22252609
3-[(5-nitro-2-pyridinyl)-prop-2-ynylamino]propanoic acid
CID 82310520

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine (CID 18335019) is N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine is CN(C)CCNCCN(C)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine?
The InChIKey is KRQAXPHWJMKEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-15(2)8-6-13-7-9-16(3)12-5-4-11(10-14-12)17(18)19/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 0.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[methyl-(5-nitro-2-pyridinyl)amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 18335019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).