[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol

C12H16N2O3 — CID 54884212

IUPAC[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
SMILESCN(CC1CC1)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-13(7-9-2-3-9)11-5-4-10(8-15)6-12(11)14(16)17/h4-6,9,15H,2-3,7-8H2,1H3
InChIKeyQJNWNGZRXZXRHN-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.93
Rot. Bonds5

About [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol

[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol (PubChem CID 54884212) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
PubChem CID54884212
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
SMILESCN(CC1CC1)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-13(7-9-2-3-9)11-5-4-10(8-15)6-12(11)14(16)17/h4-6,9,15H,2-3,7-8H2,1H3
InChIKeyQJNWNGZRXZXRHN-UHFFFAOYSA-N
XLogP1.93
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
CID 64520389
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
[4-[cyclopropylmethyl(methyl)amino]-3-fluorophenyl]methanol
CID 60984491
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
[4-[methyl-(3-methylcyclohexyl)amino]-3-nitrophenyl]methanol
CID 61446253
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
CID 115658800
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol?
The IUPAC name of [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol (CID 54884212) is [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol is CN(CC1CC1)c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol?
The InChIKey is QJNWNGZRXZXRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13(7-9-2-3-9)11-5-4-10(8-15)6-12(11)14(16)17/h4-6,9,15H,2-3,7-8H2,1H3.
What are the key properties of [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol?
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol has a molecular weight of 236.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol is sourced from PubChem (CID 54884212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).