1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine

C14H18N4O3 — CID 61494997

IUPAC1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-15-10-12-3-4-14(13(9-12)18(19)20)21-8-2-6-17-7-5-16-11-17/h3-5,7,9,11,15H,2,6,8,10H2,1H3
InChIKeyMQHWKHCHHPNXBS-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.98
Rot. Bonds8

About 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine

1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine (PubChem CID 61494997) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine
PubChem CID61494997
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine
SMILESCNCc1ccc(OCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N4O3/c1-15-10-12-3-4-14(13(9-12)18(19)20)21-8-2-6-17-7-5-16-11-17/h3-5,7,9,11,15H,2,6,8,10H2,1H3
InChIKeyMQHWKHCHHPNXBS-UHFFFAOYSA-N
XLogP1.98
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N,N-diethyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]ethanamine
CID 43277714
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
1-[3-(5-fluoro-2-nitrophenoxy)propyl]imidazole
CID 112728227
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
3-imidazol-1-yl-N-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 119124841
1-[4-(2-imidazol-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60880613
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
3-imidazol-1-yl-N-[(4-nitrophenyl)methyl]propan-1-amine;hydrochloride
CID 17155577

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine (CID 61494997) is 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine is CNCc1ccc(OCCCn2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine?
The InChIKey is MQHWKHCHHPNXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-15-10-12-3-4-14(13(9-12)18(19)20)21-8-2-6-17-7-5-16-11-17/h3-5,7,9,11,15H,2,6,8,10H2,1H3.
What are the key properties of 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine?
1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine has a molecular weight of 290.32 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine is sourced from PubChem (CID 61494997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).