N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine

C13H20ClN3O2 — CID 79652530

IUPACN'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC(C)(C)CN
InChIInChI=1S/C13H20ClN3O2/c1-13(2,8-15)9-16(3)7-10-4-5-11(14)6-12(10)17(18)19/h4-6H,7-9,15H2,1-3H3
InChIKeyYMIHMFSYRWYJMQ-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.66
Rot. Bonds6

About N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine

N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 79652530) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
PubChem CID79652530
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC NameN'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC(C)(C)CN
InChIInChI=1S/C13H20ClN3O2/c1-13(2,8-15)9-16(3)7-10-4-5-11(14)6-12(10)17(18)19/h4-6H,7-9,15H2,1-3H3
InChIKeyYMIHMFSYRWYJMQ-UHFFFAOYSA-N
XLogP2.66
TPSA72.40 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 ≤ 52.66
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'}

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Related Compounds

N'-[(4-chloro-2-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 120842834
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119653102
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N'-[(4-methoxy-3-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928805
N'-[(2,4-difluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645329
N'-[(2-chlorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928722
N'-[(3-chlorophenyl)methyl]-N'-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23941200
N'-[(2-chloro-3-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 112652851
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (CID 79652530) is N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is CN(Cc1ccc(Cl)cc1[N+](=O)[O-])CC(C)(C)CN.
What is the InChIKey of N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is YMIHMFSYRWYJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-13(2,8-15)9-16(3)7-10-4-5-11(14)6-12(10)17(18)19/h4-6H,7-9,15H2,1-3H3.
What are the key properties of N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 285.77 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-2-nitrophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 79652530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).