N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine

C11H16N2O2 — CID 28608661

IUPACN-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCCCN[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2/c1-3-7-12-9(2)10-5-4-6-11(8-10)13(14)15/h4-6,8-9,12H,3,7H2,1-2H3/t9-/m0/s1
InChIKeyIYBLEHBYUCQQAK-VIFPVBQESA-N
MW208.26 g/mol
LogP2.66
Rot. Bonds5

About N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine

N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine (PubChem CID 28608661) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
PubChem CID28608661
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCCCN[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O2/c1-3-7-12-9(2)10-5-4-6-11(8-10)13(14)15/h4-6,8-9,12H,3,7H2,1-2H3/t9-/m0/s1
InChIKeyIYBLEHBYUCQQAK-VIFPVBQESA-N
XLogP2.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
N-(2-methylsulfinylethyl)-1-(3-nitrophenyl)ethanamine
CID 113247006
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine (CID 28608661) is N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine is CCCN[C@@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is IYBLEHBYUCQQAK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-7-12-9(2)10-5-4-6-11(8-10)13(14)15/h4-6,8-9,12H,3,7H2,1-2H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine?
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 208.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 28608661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).