N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine

C10H14ClN3O2 — CID 104835525

IUPACN'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
SMILESNCCCCNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c11-8-4-3-5-9(10(8)14(15)16)13-7-2-1-6-12/h3-5,13H,1-2,6-7,12H2
InChIKeyPZOLCJAGCPPHFM-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.40
Rot. Bonds6

About N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine

N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine (PubChem CID 104835525) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
PubChem CID104835525
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC NameN'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
SMILESNCCCCNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H14ClN3O2/c11-8-4-3-5-9(10(8)14(15)16)13-7-2-1-6-12/h3-5,13H,1-2,6-7,12H2
InChIKeyPZOLCJAGCPPHFM-UHFFFAOYSA-N
XLogP2.40
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

3-chloro-N-(4-methoxybutyl)-2-nitroaniline
CID 104835854
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
CID 113464426
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
5-(3-fluoro-2-nitroanilino)pentanamide
CID 106238518
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitroaniline
CID 104835994
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine?
The IUPAC name of N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine (CID 104835525) is N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine is NCCCCNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine?
The InChIKey is PZOLCJAGCPPHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c11-8-4-3-5-9(10(8)14(15)16)13-7-2-1-6-12/h3-5,13H,1-2,6-7,12H2.
What are the key properties of N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine?
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine has a molecular weight of 243.69 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 104835525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).