N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine

C17H24N2O2 — CID 63684142

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O2/c1-11-3-5-14(9-17(11)19(20)21)12(2)18-10-16-8-13-4-6-15(16)7-13/h3,5,9,12-13,15-16,18H,4,6-8,10H2,1-2H3
InChIKeyCANXPENJDPKTAJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.99
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine

N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine (PubChem CID 63684142) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
PubChem CID63684142
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCC2CC3CCC2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O2/c1-11-3-5-14(9-17(11)19(20)21)12(2)18-10-16-8-13-4-6-15(16)7-13/h3,5,9,12-13,15-16,18H,4,6-8,10H2,1-2H3
InChIKeyCANXPENJDPKTAJ-UHFFFAOYSA-N
XLogP3.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.99
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-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 63682761
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methyl-4-nitroaniline
CID 63682342
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
N-cyclopropyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propanamide
CID 79380363
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270051
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 63688463

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine (CID 63684142) is N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine is Cc1ccc(C(C)NCC2CC3CCC2C3)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
The InChIKey is CANXPENJDPKTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11-3-5-14(9-17(11)19(20)21)12(2)18-10-16-8-13-4-6-15(16)7-13/h3,5,9,12-13,15-16,18H,4,6-8,10H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine has a molecular weight of 288.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine is sourced from PubChem (CID 63684142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).