2-chloro-6-nitro-N-(3-phenylbutyl)aniline

C16H17ClN2O2 — CID 63540583

IUPAC2-chloro-6-nitro-N-(3-phenylbutyl)aniline
SMILESCC(CCNc1c(Cl)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-12(13-6-3-2-4-7-13)10-11-18-16-14(17)8-5-9-15(16)19(20)21/h2-9,12,18H,10-11H2,1H3
InChIKeyMBYJKONXPAHGCH-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.85
Rot. Bonds6

About 2-chloro-6-nitro-N-(3-phenylbutyl)aniline

2-chloro-6-nitro-N-(3-phenylbutyl)aniline (PubChem CID 63540583) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-chloro-6-nitro-N-(3-phenylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-6-nitro-N-(3-phenylbutyl)aniline
PubChem CID63540583
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-chloro-6-nitro-N-(3-phenylbutyl)aniline
SMILESCC(CCNc1c(Cl)cccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-12(13-6-3-2-4-7-13)10-11-18-16-14(17)8-5-9-15(16)19(20)21/h2-9,12,18H,10-11H2,1H3
InChIKeyMBYJKONXPAHGCH-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-6-nitro-N-(3-phenylbutyl)aniline?
The IUPAC name of 2-chloro-6-nitro-N-(3-phenylbutyl)aniline (CID 63540583) is 2-chloro-6-nitro-N-(3-phenylbutyl)aniline.
What is the SMILES notation for 2-chloro-6-nitro-N-(3-phenylbutyl)aniline?
The canonical SMILES for 2-chloro-6-nitro-N-(3-phenylbutyl)aniline is CC(CCNc1c(Cl)cccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-chloro-6-nitro-N-(3-phenylbutyl)aniline?
The InChIKey is MBYJKONXPAHGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-12(13-6-3-2-4-7-13)10-11-18-16-14(17)8-5-9-15(16)19(20)21/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 2-chloro-6-nitro-N-(3-phenylbutyl)aniline?
2-chloro-6-nitro-N-(3-phenylbutyl)aniline has a molecular weight of 304.78 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-N-(3-phenylbutyl)aniline is sourced from PubChem (CID 63540583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).