1-hydroperoxy-3-phenylpropan-1-amine

C9H13NO2 — CID 143660596

IUPAC1-hydroperoxy-3-phenylpropan-1-amine
SMILESNC(CCc1ccccc1)OO
InChIInChI=1S/C9H13NO2/c10-9(12-11)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
InChIKeyNVURWGUASBKOHT-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.39
Rot. Bonds4

About 1-hydroperoxy-3-phenylpropan-1-amine

1-hydroperoxy-3-phenylpropan-1-amine (PubChem CID 143660596) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-hydroperoxy-3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-hydroperoxy-3-phenylpropan-1-amine
PubChem CID143660596
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-hydroperoxy-3-phenylpropan-1-amine
SMILESNC(CCc1ccccc1)OO
InChIInChI=1S/C9H13NO2/c10-9(12-11)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2
InChIKeyNVURWGUASBKOHT-UHFFFAOYSA-N
XLogP1.39
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-phenylbutan-1-ol
CID 159249603
(2S)-4-phenylbutan-2-amine
CID 6994564
(1-amino-3-phenylpropyl)boronic acid
CID 129319387
2-amino-4-phenylbutanenitrile
CID 11159479
2-amino-4-phenylbutan-1-ol;hydrochloride
CID 132647955
1,4-diphenylbutan-2-amine
CID 60820174
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
5-phenylpentane-1,3-diamine
CID 68702978
2-amino-1,4-diphenylbutan-1-ol
CID 10847700

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxy-3-phenylpropan-1-amine?
The IUPAC name of 1-hydroperoxy-3-phenylpropan-1-amine (CID 143660596) is 1-hydroperoxy-3-phenylpropan-1-amine.
What is the SMILES notation for 1-hydroperoxy-3-phenylpropan-1-amine?
The canonical SMILES for 1-hydroperoxy-3-phenylpropan-1-amine is NC(CCc1ccccc1)OO.
What is the InChIKey of 1-hydroperoxy-3-phenylpropan-1-amine?
The InChIKey is NVURWGUASBKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-9(12-11)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2.
What are the key properties of 1-hydroperoxy-3-phenylpropan-1-amine?
1-hydroperoxy-3-phenylpropan-1-amine has a molecular weight of 167.21 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-3-phenylpropan-1-amine is sourced from PubChem (CID 143660596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).