N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine

C13H21N3O2 — CID 62634188

IUPACN'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O2/c1-11(2)15(3)9-8-14-10-12-4-6-13(7-5-12)16(17)18/h4-7,11,14H,8-10H2,1-3H3
InChIKeyXRYGSQATBRXSBN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.02
Rot. Bonds7

About N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine

N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 62634188) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID62634188
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)N(C)CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N3O2/c1-11(2)15(3)9-8-14-10-12-4-6-13(7-5-12)16(17)18/h4-7,11,14H,8-10H2,1-3H3
InChIKeyXRYGSQATBRXSBN-UHFFFAOYSA-N
XLogP2.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.02
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',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
N'-methyl-N-[1-(4-nitrophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635051
(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
2-methyl-5-[(4-nitrophenyl)methylamino]pentan-1-ol
CID 103859631
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
CID 62635400
N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide
CID 61014886
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine (CID 62634188) is N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine is CC(C)N(C)CCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is XRYGSQATBRXSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-11(2)15(3)9-8-14-10-12-4-6-13(7-5-12)16(17)18/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine?
N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 62634188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).