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

C14H18N2O3 — CID 64520389

IUPAC[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H18N2O3/c17-9-11-3-6-13(14(7-11)16(18)19)15(12-4-5-12)8-10-1-2-10/h3,6-7,10,12,17H,1-2,4-5,8-9H2
InChIKeyLFOAKBPASMBYCU-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.47
Rot. Bonds6

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

[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol (PubChem CID 64520389) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
PubChem CID64520389
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1N(CC1CC1)C1CC1
InChIInChI=1S/C14H18N2O3/c17-9-11-3-6-13(14(7-11)16(18)19)15(12-4-5-12)8-10-1-2-10/h3,6-7,10,12,17H,1-2,4-5,8-9H2
InChIKeyLFOAKBPASMBYCU-UHFFFAOYSA-N
XLogP2.47
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.47
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-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
CID 78958759
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
4-[cyclopropylmethyl(piperidin-4-yl)amino]-3-nitrobenzenesulfonamide
CID 67227930
4-[cyclopropyl(oxolan-3-ylmethyl)amino]-3-nitrobenzonitrile
CID 75508625
[4-[methyl-(3-methylcyclohexyl)amino]-3-nitrophenyl]methanol
CID 61446253
1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
CID 64520771
N-cyclopropyl-4-fluoro-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643724
[4-[ethyl(oxolan-2-ylmethyl)amino]-3-nitrophenyl]methanol
CID 61434531
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol?
The IUPAC name of [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol (CID 64520389) is [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1N(CC1CC1)C1CC1.
What is the InChIKey of [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol?
The InChIKey is LFOAKBPASMBYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-9-11-3-6-13(14(7-11)16(18)19)15(12-4-5-12)8-10-1-2-10/h3,6-7,10,12,17H,1-2,4-5,8-9H2.
What are the key properties of [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol?
[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol has a molecular weight of 262.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol is sourced from PubChem (CID 64520389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).