tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate

C16H25N3O4 — CID 103716878

IUPACtert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-12(13-7-5-8-14(11-13)19(21)22)17-9-6-10-18-15(20)23-16(2,3)4/h5,7-8,11-12,17H,6,9-10H2,1-4H3,(H,18,20)
InChIKeyDYRFUCPAHOBIFB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.16
Rot. Bonds7

About tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate

tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate (PubChem CID 103716878) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
PubChem CID103716878
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nametert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H25N3O4/c1-12(13-7-5-8-14(11-13)19(21)22)17-9-6-10-18-15(20)23-16(2,3)4/h5,7-8,11-12,17H,6,9-10H2,1-4H3,(H,18,20)
InChIKeyDYRFUCPAHOBIFB-UHFFFAOYSA-N
XLogP3.16
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate (CID 103716878) is tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate is CC(NCCCNC(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate?
The InChIKey is DYRFUCPAHOBIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-12(13-7-5-8-14(11-13)19(21)22)17-9-6-10-18-15(20)23-16(2,3)4/h5,7-8,11-12,17H,6,9-10H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate has a molecular weight of 323.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate is sourced from PubChem (CID 103716878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).