2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol

C14H19BrN2O3 — CID 65393397

IUPAC2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol
SMILESNCC1(Cc2ccc([N+](=O)[O-])cc2Br)CCCCC1O
InChIInChI=1S/C14H19BrN2O3/c15-12-7-11(17(19)20)5-4-10(12)8-14(9-16)6-2-1-3-13(14)18/h4-5,7,13,18H,1-3,6,8-9,16H2
InChIKeyBOUGTWPWIFACRO-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.78
Rot. Bonds4

About 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol

2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol (PubChem CID 65393397) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol
PubChem CID65393397
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol
SMILESNCC1(Cc2ccc([N+](=O)[O-])cc2Br)CCCCC1O
InChIInChI=1S/C14H19BrN2O3/c15-12-7-11(17(19)20)5-4-10(12)8-14(9-16)6-2-1-3-13(14)18/h4-5,7,13,18H,1-3,6,8-9,16H2
InChIKeyBOUGTWPWIFACRO-UHFFFAOYSA-N
XLogP2.78
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

2-(aminomethyl)-2-[(3-nitrophenyl)methyl]cyclohexan-1-ol
CID 65395268
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]cyclohexan-1-ol
CID 65393607
1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 65420517
1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65109167
2-(aminomethyl)-2-[(2-methylphenyl)methyl]cyclohexan-1-ol
CID 65393602
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
2-(aminomethyl)-2-[(4-bromothiophen-2-yl)methyl]cyclohexan-1-ol
CID 65394644
3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533678
1-bromo-2-[(2-bromo-4-nitrophenyl)methyl]cycloheptane
CID 63472397
2-(aminomethyl)-2-[(2-chloro-4-fluorophenyl)methyl]cyclopentan-1-ol
CID 65395688

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol?
The IUPAC name of 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol (CID 65393397) is 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol is NCC1(Cc2ccc([N+](=O)[O-])cc2Br)CCCCC1O.
What is the InChIKey of 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol?
The InChIKey is BOUGTWPWIFACRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-12-7-11(17(19)20)5-4-10(12)8-14(9-16)6-2-1-3-13(14)18/h4-5,7,13,18H,1-3,6,8-9,16H2.
What are the key properties of 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol?
2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol has a molecular weight of 343.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 65393397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).