N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine

C11H17N3O2 — CID 4721334

IUPACN',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O2/c1-13(2)8-7-12-9-10-3-5-11(6-4-10)14(15)16/h3-6,12H,7-9H2,1-2H3
InChIKeyYOEVEYQQUXHSQY-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.25
Rot. Bonds6

About N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine

N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine (PubChem CID 4721334) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
PubChem CID4721334
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O2/c1-13(2)8-7-12-9-10-3-5-11(6-4-10)14(15)16/h3-6,12H,7-9H2,1-2H3
InChIKeyYOEVEYQQUXHSQY-UHFFFAOYSA-N
XLogP1.25
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 62634188
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N-[(4-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 3576210
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide
CID 61014886
1-(dimethylamino)-2-methyl-3-[(4-nitrophenyl)methylamino]propan-2-ol
CID 103838866
N,N-diethyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 60926865
N-[[2-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66537536
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
4-[2-(dimethylamino)ethyl]-N-(4-nitrophenyl)aniline
CID 133454506

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine (CID 4721334) is N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine is CN(C)CCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
The InChIKey is YOEVEYQQUXHSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-13(2)8-7-12-9-10-3-5-11(6-4-10)14(15)16/h3-6,12H,7-9H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine has a molecular weight of 223.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 4721334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).