1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine

C12H19N3O3 — CID 63731293

IUPAC1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
SMILESCCCOc1cc(NCC(C)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-6-18-12-7-10(14-8-9(2)13)4-5-11(12)15(16)17/h4-5,7,9,14H,3,6,8,13H2,1-2H3
InChIKeyBHVZWAXZHISNTP-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.14
Rot. Bonds7

About 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine

1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine (PubChem CID 63731293) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
PubChem CID63731293
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
SMILESCCCOc1cc(NCC(C)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-3-6-18-12-7-10(14-8-9(2)13)4-5-11(12)15(16)17/h4-5,7,9,14H,3,6,8,13H2,1-2H3
InChIKeyBHVZWAXZHISNTP-UHFFFAOYSA-N
XLogP2.14
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.14
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

1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
4-nitro-3-propoxy-N-(pyridin-4-ylmethyl)aniline
CID 63671088
N-(furan-2-ylmethyl)-4-nitro-3-propoxyaniline
CID 63671918
N-(3-methylsulfonylpropyl)-4-nitro-3-propoxyaniline
CID 63670774

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine?
The IUPAC name of 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine (CID 63731293) is 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine is CCCOc1cc(NCC(C)N)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine?
The InChIKey is BHVZWAXZHISNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-6-18-12-7-10(14-8-9(2)13)4-5-11(12)15(16)17/h4-5,7,9,14H,3,6,8,13H2,1-2H3.
What are the key properties of 1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine?
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine has a molecular weight of 253.30 g/mol, XLogP of 2.14, 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-propoxyphenyl)propane-1,2-diamine is sourced from PubChem (CID 63731293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).