3-[(2R)-2-aminopropyl]-4-nitroaniline

C9H13N3O2 — CID 130744258

IUPAC3-[(2R)-2-aminopropyl]-4-nitroaniline
SMILESC[C@@H](N)Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-6(10)4-7-5-8(11)2-3-9(7)12(13)14/h2-3,5-6H,4,10-11H2,1H3/t6-/m1/s1
InChIKeyKTECCZAPZWMJJY-ZCFIWIBFSA-N
MW195.22 g/mol
LogP1.07
Rot. Bonds3

About 3-[(2R)-2-aminopropyl]-4-nitroaniline

3-[(2R)-2-aminopropyl]-4-nitroaniline (PubChem CID 130744258) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-[(2R)-2-aminopropyl]-4-nitroaniline.

Molecular Properties

Compound Name3-[(2R)-2-aminopropyl]-4-nitroaniline
PubChem CID130744258
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-[(2R)-2-aminopropyl]-4-nitroaniline
SMILESC[C@@H](N)Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-6(10)4-7-5-8(11)2-3-9(7)12(13)14/h2-3,5-6H,4,10-11H2,1H3/t6-/m1/s1
InChIKeyKTECCZAPZWMJJY-ZCFIWIBFSA-N
XLogP1.07
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
CID 131374132
1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
sodium 2-(2-aminopropyl)-6-nitrophenolate
CID 170864462
3-ethylsulfanyl-4-nitroaniline
CID 19431123
1-(5-fluoro-2-nitrophenyl)-4-methylpentan-2-amine
CID 65020156
5-(2-aminopropyl)-2-methoxy-4-nitrophenol
CID 170864461
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
4-nitro-3-[(4-nitrophenoxy)methyl]aniline
CID 101418307
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
1-(6-chloro-5-nitro-2-pyridinyl)propan-2-amine
CID 83886862

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-aminopropyl]-4-nitroaniline?
The IUPAC name of 3-[(2R)-2-aminopropyl]-4-nitroaniline (CID 130744258) is 3-[(2R)-2-aminopropyl]-4-nitroaniline.
What is the SMILES notation for 3-[(2R)-2-aminopropyl]-4-nitroaniline?
The canonical SMILES for 3-[(2R)-2-aminopropyl]-4-nitroaniline is C[C@@H](N)Cc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2R)-2-aminopropyl]-4-nitroaniline?
The InChIKey is KTECCZAPZWMJJY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6(10)4-7-5-8(11)2-3-9(7)12(13)14/h2-3,5-6H,4,10-11H2,1H3/t6-/m1/s1.
What are the key properties of 3-[(2R)-2-aminopropyl]-4-nitroaniline?
3-[(2R)-2-aminopropyl]-4-nitroaniline has a molecular weight of 195.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-aminopropyl]-4-nitroaniline is sourced from PubChem (CID 130744258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).