N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine

C13H17ClN2O3 — CID 61431591

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
SMILESCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC1CCCO1
InChIInChI=1S/C13H17ClN2O3/c1-15(9-11-3-2-6-19-11)8-10-4-5-12(14)13(7-10)16(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyLYKUMFFCOGSXRQ-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.86
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine

N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine (PubChem CID 61431591) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
PubChem CID61431591
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
SMILESCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC1CCCO1
InChIInChI=1S/C13H17ClN2O3/c1-15(9-11-3-2-6-19-11)8-10-4-5-12(14)13(7-10)16(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3
InChIKeyLYKUMFFCOGSXRQ-UHFFFAOYSA-N
XLogP2.86
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
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-hydrazinyl-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 62245323
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 62246253
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207497
4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61430964
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
6-chloro-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 61435734
4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42664623
2-fluoro-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]benzoic acid
CID 107880722
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine (CID 61431591) is N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine is CN(Cc1ccc(Cl)c([N+](=O)[O-])c1)CC1CCCO1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The InChIKey is LYKUMFFCOGSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-15(9-11-3-2-6-19-11)8-10-4-5-12(14)13(7-10)16(17)18/h4-5,7,11H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine has a molecular weight of 284.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 61431591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).