2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline

C13H21N3O2 — CID 62183436

IUPAC2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
SMILESCCCN(Cc1ccc(N)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H21N3O2/c1-4-7-15(10(2)3)9-11-5-6-12(14)13(8-11)16(17)18/h5-6,8,10H,4,7,9,14H2,1-3H3
InChIKeyWYHJHMXZVQWBBB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.80
Rot. Bonds6

About 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline

2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline (PubChem CID 62183436) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
PubChem CID62183436
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
SMILESCCCN(Cc1ccc(N)c([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H21N3O2/c1-4-7-15(10(2)3)9-11-5-6-12(14)13(8-11)16(17)18/h5-6,8,10H,4,7,9,14H2,1-3H3
InChIKeyWYHJHMXZVQWBBB-UHFFFAOYSA-N
XLogP2.80
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 62182979
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-nitroaniline
CID 62184539
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
CID 115557705
3-[[4-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 62209172
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
CID 113335257
4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline
CID 10831111

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline?
The IUPAC name of 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline (CID 62183436) is 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline.
What is the SMILES notation for 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline?
The canonical SMILES for 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline is CCCN(Cc1ccc(N)c([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline?
The InChIKey is WYHJHMXZVQWBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-7-15(10(2)3)9-11-5-6-12(14)13(8-11)16(17)18/h5-6,8,10H,4,7,9,14H2,1-3H3.
What are the key properties of 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline?
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline is sourced from PubChem (CID 62183436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).