N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine

C13H19ClN2O3 — CID 82944004

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-2-7-19-8-3-6-15-10-11-9-12(14)4-5-13(11)16(17)18/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyNQJBIIICHJIFGD-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.15
Rot. Bonds9

About N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine

N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine (PubChem CID 82944004) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
PubChem CID82944004
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-2-7-19-8-3-6-15-10-11-9-12(14)4-5-13(11)16(17)18/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyNQJBIIICHJIFGD-UHFFFAOYSA-N
XLogP3.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670
3-[(5-chloro-2-nitrophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 79580662
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
3-[(5-chloro-2-nitrophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115642667
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine (CID 82944004) is N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine is CCCOCCCNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine?
The InChIKey is NQJBIIICHJIFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-2-7-19-8-3-6-15-10-11-9-12(14)4-5-13(11)16(17)18/h4-5,9,15H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine has a molecular weight of 286.76 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine is sourced from PubChem (CID 82944004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).