2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline

C18H22ClN3O2 — CID 60504324

IUPAC2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
SMILESCC(C)N(C)Cc1ccccc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H22ClN3O2/c1-13(2)21(3)12-15-7-5-4-6-14(15)11-20-18-9-8-16(22(23)24)10-17(18)19/h4-10,13,20H,11-12H2,1-3H3
InChIKeyGHJDTKVSWDZKDP-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.70
Rot. Bonds7

About 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline

2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline (PubChem CID 60504324) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
PubChem CID60504324
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
SMILESCC(C)N(C)Cc1ccccc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H22ClN3O2/c1-13(2)21(3)12-15-7-5-4-6-14(15)11-20-18-9-8-16(22(23)24)10-17(18)19/h4-10,13,20H,11-12H2,1-3H3
InChIKeyGHJDTKVSWDZKDP-UHFFFAOYSA-N
XLogP4.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.70
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

2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
2-(methylamino)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-5-nitrobenzamide
CID 46455730
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
(1R)-N'-(2-chloro-4-nitrophenyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 7834758
2-chloro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-4-nitroaniline
CID 43781643
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
5-fluoro-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]benzonitrile
CID 133316804
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline (CID 60504324) is 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline is CC(C)N(C)Cc1ccccc1CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline?
The InChIKey is GHJDTKVSWDZKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-13(2)21(3)12-15-7-5-4-6-14(15)11-20-18-9-8-16(22(23)24)10-17(18)19/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline?
2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline has a molecular weight of 347.85 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline is sourced from PubChem (CID 60504324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).