[2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium

C12H17N2O3+ — CID 123609522

IUPAC[2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium
SMILESCOc1ccc(NCC2CC2)c([N+](=O)OC)c1
InChIInChI=1S/C12H17N2O3/c1-16-10-5-6-11(13-8-9-3-4-9)12(7-10)14(15)17-2/h5-7,9,13H,3-4,8H2,1-2H3/q+1
InChIKeyFBRLMGJWUBJWRR-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.49
Rot. Bonds6

About [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium

[2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium (PubChem CID 123609522) has the molecular formula C12H17N2O3+ and a molecular weight of 237.28 g/mol. Its IUPAC name is [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium
PubChem CID123609522
Molecular FormulaC12H17N2O3+
Molecular Weight237.28 g/mol
Exact Mass237.12
IUPAC Name[2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium
SMILESCOc1ccc(NCC2CC2)c([N+](=O)OC)c1
InChIInChI=1S/C12H17N2O3/c1-16-10-5-6-11(13-8-9-3-4-9)12(7-10)14(15)17-2/h5-7,9,13H,3-4,8H2,1-2H3/q+1
InChIKeyFBRLMGJWUBJWRR-UHFFFAOYSA-N
XLogP2.49
TPSA50.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(cyclopropylmethyl)-4-methoxyaniline
CID 130877520
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methoxy-2-nitroaniline
CID 60816014
3-[(2-amino-4-methoxyanilino)methyl]cyclopentan-1-ol
CID 106119533
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208589
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium?
The IUPAC name of [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium (CID 123609522) is [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium.
What is the SMILES notation for [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium?
The canonical SMILES for [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium is COc1ccc(NCC2CC2)c([N+](=O)OC)c1.
What is the InChIKey of [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium?
The InChIKey is FBRLMGJWUBJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O3/c1-16-10-5-6-11(13-8-9-3-4-9)12(7-10)14(15)17-2/h5-7,9,13H,3-4,8H2,1-2H3/q+1.
What are the key properties of [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium?
[2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium has a molecular weight of 237.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethylamino)-5-methoxyphenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123609522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).