N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine

C13H20N2O3 — CID 62105475

IUPACN-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
SMILESCCC(C)COc1ccc(CNC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-10(2)9-18-13-6-5-11(8-14-3)7-12(13)15(16)17/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyYULGKXGVRVMFKC-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.74
Rot. Bonds7

About N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine

N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine (PubChem CID 62105475) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
PubChem CID62105475
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
SMILESCCC(C)COc1ccc(CNC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-4-10(2)9-18-13-6-5-11(8-14-3)7-12(13)15(16)17/h5-7,10,14H,4,8-9H2,1-3H3
InChIKeyYULGKXGVRVMFKC-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
N,N-diethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]ethanamine
CID 43277714
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
N-methyl-1-[4-(2-methylbutoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 55204337
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
N,N-dimethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277702
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
1-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 60883684

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine?
The IUPAC name of N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine (CID 62105475) is N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine is CCC(C)COc1ccc(CNC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine?
The InChIKey is YULGKXGVRVMFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-10(2)9-18-13-6-5-11(8-14-3)7-12(13)15(16)17/h5-7,10,14H,4,8-9H2,1-3H3.
What are the key properties of N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine?
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine has a molecular weight of 252.31 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine is sourced from PubChem (CID 62105475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).