[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol

C14H19BrN2O3 — CID 75362784

IUPAC[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
SMILESCN(c1ccc(Br)cc1[N+](=O)[O-])C1CCC(CO)CC1
InChIInChI=1S/C14H19BrN2O3/c1-16(12-5-2-10(9-18)3-6-12)13-7-4-11(15)8-14(13)17(19)20/h4,7-8,10,12,18H,2-3,5-6,9H2,1H3
InChIKeyFZEXKFVHNBDXQI-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.34
Rot. Bonds4

About [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol

[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol (PubChem CID 75362784) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol.

Molecular Properties

Compound Name[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
PubChem CID75362784
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
SMILESCN(c1ccc(Br)cc1[N+](=O)[O-])C1CCC(CO)CC1
InChIInChI=1S/C14H19BrN2O3/c1-16(12-5-2-10(9-18)3-6-12)13-7-4-11(15)8-14(13)17(19)20/h4,7-8,10,12,18H,2-3,5-6,9H2,1H3
InChIKeyFZEXKFVHNBDXQI-UHFFFAOYSA-N
XLogP3.34
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.34
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

4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
2-[4-bromo-N-(cyclopropylmethyl)-2-nitroanilino]acetic acid
CID 43656320
(3S)-3-(4-bromo-N-methyl-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 95632445
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol?
The IUPAC name of [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol (CID 75362784) is [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol.
What is the SMILES notation for [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol?
The canonical SMILES for [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol is CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCC(CO)CC1.
What is the InChIKey of [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol?
The InChIKey is FZEXKFVHNBDXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-16(12-5-2-10(9-18)3-6-12)13-7-4-11(15)8-14(13)17(19)20/h4,7-8,10,12,18H,2-3,5-6,9H2,1H3.
What are the key properties of [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol?
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol has a molecular weight of 343.22 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol is sourced from PubChem (CID 75362784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).