1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

C13H20ClN3O2 — CID 43462316

IUPAC1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-13(2,16(3)4)9-15-8-10-7-11(17(18)19)5-6-12(10)14/h5-7,15H,8-9H2,1-4H3
InChIKeyHVMPYTVYFBIECW-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.68
Rot. Bonds6

About 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 43462316) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID43462316
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H20ClN3O2/c1-13(2,16(3)4)9-15-8-10-7-11(17(18)19)5-6-12(10)14/h5-7,15H,8-9H2,1-4H3
InChIKeyHVMPYTVYFBIECW-UHFFFAOYSA-N
XLogP2.68
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
1-[(2-chloro-5-nitrophenyl)methylamino]-2-thiophen-2-ylpropan-2-ol
CID 111440574
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115632389
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430
[4-[[(2-chloro-5-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 107229990
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 43462316) is 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is HVMPYTVYFBIECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-13(2,16(3)4)9-15-8-10-7-11(17(18)19)5-6-12(10)14/h5-7,15H,8-9H2,1-4H3.
What are the key properties of 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 285.77 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 43462316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).