3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

C14H19BrN2O3 — CID 103699895

IUPAC3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CNCC2CCCC(O)C2)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c15-13-5-4-11(7-14(13)17(19)20)9-16-8-10-2-1-3-12(18)6-10/h4-5,7,10,12,16,18H,1-3,6,8-9H2
InChIKeyPPDHBJHLIGDGAJ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.00
Rot. Bonds5

About 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 103699895) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
PubChem CID103699895
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(CNCC2CCCC(O)C2)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c15-13-5-4-11(7-14(13)17(19)20)9-16-8-10-2-1-3-12(18)6-10/h4-5,7,10,12,16,18H,1-3,6,8-9H2
InChIKeyPPDHBJHLIGDGAJ-UHFFFAOYSA-N
XLogP3.00
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.00
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

N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 55210343
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295345
3-[[(3-bromo-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699874
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106123996
N-[(4-bromo-3-nitrophenyl)methyl]cyclopentanamine
CID 43222867
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
3-[(1H-indol-5-ylmethylamino)methyl]cyclohexan-1-ol
CID 106123504
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
3-[[(4-iodophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106132031
3-[[(4-chlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699808

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (CID 103699895) is 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(CNCC2CCCC(O)C2)ccc1Br.
What is the InChIKey of 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is PPDHBJHLIGDGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-13-5-4-11(7-14(13)17(19)20)9-16-8-10-2-1-3-12(18)6-10/h4-5,7,10,12,16,18H,1-3,6,8-9H2.
What are the key properties of 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 343.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 103699895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).