1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine

C13H21N3O3 — CID 83013089

IUPAC1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
SMILESCC(N)CCNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-9(2)19-13-8-11(15-7-6-10(3)14)4-5-12(13)16(17)18/h4-5,8-10,15H,6-7,14H2,1-3H3
InChIKeyQZSORJIVQPITFN-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.53
Rot. Bonds7

About 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine

1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine (PubChem CID 83013089) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
PubChem CID83013089
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
SMILESCC(N)CCNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H21N3O3/c1-9(2)19-13-8-11(15-7-6-10(3)14)4-5-12(13)16(17)18/h4-5,8-10,15H,6-7,14H2,1-3H3
InChIKeyQZSORJIVQPITFN-UHFFFAOYSA-N
XLogP2.53
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 83037133
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine?
The IUPAC name of 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine (CID 83013089) is 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine is CC(N)CCNc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine?
The InChIKey is QZSORJIVQPITFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)19-13-8-11(15-7-6-10(3)14)4-5-12(13)16(17)18/h4-5,8-10,15H,6-7,14H2,1-3H3.
What are the key properties of 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine?
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine is sourced from PubChem (CID 83013089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).