2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline

C15H16ClN3O2 — CID 62209688

IUPAC2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
SMILESCN(Cc1cc([N+](=O)[O-])ccc1N)Cc1ccccc1Cl
InChIInChI=1S/C15H16ClN3O2/c1-18(9-11-4-2-3-5-14(11)16)10-12-8-13(19(20)21)6-7-15(12)17/h2-8H,9-10,17H2,1H3
InChIKeyUESGAYGCQAVUBE-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.46
Rot. Bonds5

About 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline

2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline (PubChem CID 62209688) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
PubChem CID62209688
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
SMILESCN(Cc1cc([N+](=O)[O-])ccc1N)Cc1ccccc1Cl
InChIInChI=1S/C15H16ClN3O2/c1-18(9-11-4-2-3-5-14(11)16)10-12-8-13(19(20)21)6-7-15(12)17/h2-8H,9-10,17H2,1H3
InChIKeyUESGAYGCQAVUBE-UHFFFAOYSA-N
XLogP3.46
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
CID 81074477
4-nitro-2-propylaniline
CID 21492038
1-(5-bromothiophen-3-yl)-N-[(2-chloro-5-nitrophenyl)methyl]-N-methylmethanamine
CID 47281195
2-[[(2,5-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 65317637
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline (CID 62209688) is 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline is CN(Cc1cc([N+](=O)[O-])ccc1N)Cc1ccccc1Cl.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline?
The InChIKey is UESGAYGCQAVUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-18(9-11-4-2-3-5-14(11)16)10-12-8-13(19(20)21)6-7-15(12)17/h2-8H,9-10,17H2,1H3.
What are the key properties of 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline?
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline has a molecular weight of 305.77 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline is sourced from PubChem (CID 62209688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).