N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine

C15H15ClN2O2S — CID 61450943

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN(Cc2cccs2)C2CC2)c1
InChIInChI=1S/C15H15ClN2O2S/c16-15-6-5-13(18(19)20)8-11(15)9-17(12-3-4-12)10-14-2-1-7-21-14/h1-2,5-8,12H,3-4,9-10H2
InChIKeyCPLHXAPURDRPPR-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.47
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine

N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine (PubChem CID 61450943) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
PubChem CID61450943
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN(Cc2cccs2)C2CC2)c1
InChIInChI=1S/C15H15ClN2O2S/c16-15-6-5-13(18(19)20)8-11(15)9-17(12-3-4-12)10-14-2-1-7-21-14/h1-2,5-8,12H,3-4,9-10H2
InChIKeyCPLHXAPURDRPPR-UHFFFAOYSA-N
XLogP4.47
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.47
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

2-chloro-N-cyclopropyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 37484213
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
3-N-cyclopropyl-1-N-methyl-5-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779068
2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
CID 111425170
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24682256
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
CID 64522633
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 61448511
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80730218
N-[[3-(aminomethyl)phenyl]methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 61450995
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-2-fluoroaniline
CID 63188821
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde
CID 62029913

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine (CID 61450943) is N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine is O=[N+]([O-])c1ccc(Cl)c(CN(Cc2cccs2)C2CC2)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
The InChIKey is CPLHXAPURDRPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c16-15-6-5-13(18(19)20)8-11(15)9-17(12-3-4-12)10-14-2-1-7-21-14/h1-2,5-8,12H,3-4,9-10H2.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine?
N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine has a molecular weight of 322.82 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 61450943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).