N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine

C12H16N2O2 — CID 43200769

IUPACN-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
SMILESCC(NCC1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2/c1-9(13-8-10-5-6-10)11-3-2-4-12(7-11)14(15)16/h2-4,7,9-10,13H,5-6,8H2,1H3
InChIKeyNVULYYMTDNOZSS-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.66
Rot. Bonds5

About N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine

N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine (PubChem CID 43200769) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
PubChem CID43200769
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC NameN-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
SMILESCC(NCC1CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O2/c1-9(13-8-10-5-6-10)11-3-2-4-12(7-11)14(15)16/h2-4,7,9-10,13H,5-6,8H2,1H3
InChIKeyNVULYYMTDNOZSS-UHFFFAOYSA-N
XLogP2.66
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
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-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
N-[(5-methyloxolan-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 82835445
2-cyclopropyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115667947
4-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 106127516
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[2-[1-(3-nitrophenyl)ethylamino]ethyl]cyclopropanecarboxamide
CID 115574213
1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
CID 115719931
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine (CID 43200769) is N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine is CC(NCC1CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine?
The InChIKey is NVULYYMTDNOZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(13-8-10-5-6-10)11-3-2-4-12(7-11)14(15)16/h2-4,7,9-10,13H,5-6,8H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine?
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine has a molecular weight of 220.27 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-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 43200769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).