N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine

C10H14ClN3O2 — CID 104839457

IUPACN'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c1-13(7-3-6-12)9-5-2-4-8(11)10(9)14(15)16/h2,4-5H,3,6-7,12H2,1H3
InChIKeyNPYSRVUYYMQIHH-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.03
Rot. Bonds5

About N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine

N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine (PubChem CID 104839457) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
PubChem CID104839457
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC NameN'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c1-13(7-3-6-12)9-5-2-4-8(11)10(9)14(15)16/h2,4-5H,3,6-7,12H2,1H3
InChIKeyNPYSRVUYYMQIHH-UHFFFAOYSA-N
XLogP2.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine (CID 104839457) is N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine is CN(CCCN)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine?
The InChIKey is NPYSRVUYYMQIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-13(7-3-6-12)9-5-2-4-8(11)10(9)14(15)16/h2,4-5H,3,6-7,12H2,1H3.
What are the key properties of N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine?
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine has a molecular weight of 243.69 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 104839457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).