3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate

C12H18N2O3 — CID 166810790

IUPAC3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate
SMILESCC(CN)c1ccc(CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-10(9-13)12-6-4-11(5-7-12)3-2-8-17-14(15)16/h4-7,10H,2-3,8-9,13H2,1H3
InChIKeyCNUOPMYIQZMVPE-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.89
Rot. Bonds7

About 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate

3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate (PubChem CID 166810790) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate.

Molecular Properties

Compound Name3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate
PubChem CID166810790
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate
SMILESCC(CN)c1ccc(CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-10(9-13)12-6-4-11(5-7-12)3-2-8-17-14(15)16/h4-7,10H,2-3,8-9,13H2,1H3
InChIKeyCNUOPMYIQZMVPE-UHFFFAOYSA-N
XLogP1.89
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-(1-aminopropan-2-yl)phenyl]butanoic acid
CID 57275186
2-(4-methylphenyl)ethyl nitrate
CID 54378614
3-(3-methylphenyl)propyl nitrate
CID 145116632
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
CID 159229319
2-[4-(4-methylpentoxymethyl)phenyl]propan-1-amine
CID 105349727
[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407321
2-[4-(2-butoxyethoxymethyl)phenyl]propan-1-amine
CID 105349646
2-[4-(2-methylpropyl)phenyl]sulfonylethyl nitrate
CID 139756370
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
[4-(1-aminopropan-2-yl)phenyl] methanesulfonate
CID 117330913

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate?
The IUPAC name of 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate (CID 166810790) is 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate.
What is the SMILES notation for 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate?
The canonical SMILES for 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate is CC(CN)c1ccc(CCCO[N+](=O)[O-])cc1.
What is the InChIKey of 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate?
The InChIKey is CNUOPMYIQZMVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-10(9-13)12-6-4-11(5-7-12)3-2-8-17-14(15)16/h4-7,10H,2-3,8-9,13H2,1H3.
What are the key properties of 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate?
3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate has a molecular weight of 238.29 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminopropan-2-yl)phenyl]propyl nitrate is sourced from PubChem (CID 166810790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).