[4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine

C22H28BrN3O2 — CID 23739965

IUPAC[4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C22H28BrN3O2/c23-21-3-1-2-20(12-21)16-25(14-18-6-4-17(13-24)5-7-18)15-19-8-10-22(11-9-19)26(27)28/h1-3,8-12,17-18H,4-7,13-16,24H2
InChIKeyADERQUMYVHDUTD-UHFFFAOYSA-N
MW446.39 g/mol
LogP5.12
Rot. Bonds8

About [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine

[4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine (PubChem CID 23739965) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine
PubChem CID23739965
Molecular FormulaC22H28BrN3O2
Molecular Weight446.39 g/mol
Exact Mass445.14
IUPAC Name[4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine
SMILESNCC1CCC(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C22H28BrN3O2/c23-21-3-1-2-20(12-21)16-25(14-18-6-4-17(13-24)5-7-18)15-19-8-10-22(11-9-19)26(27)28/h1-3,8-12,17-18H,4-7,13-16,24H2
InChIKeyADERQUMYVHDUTD-UHFFFAOYSA-N
XLogP5.12
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.12
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-[[(4-bromophenyl)methyl-[(4-phenylphenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934313
[4-[[benzyl-[(3,4-dichlorophenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934507
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
[4-[[bis[(3-methylphenyl)methyl]amino]methyl]cyclohexyl]methanamine;propanoic acid
CID 142934541
[4-[[(3-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]cyclohexyl]methanamine
CID 142934612
N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79715386
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3-nitrobenzenesulfonamide
CID 112820147
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
[4-[[(3,4-dibromophenyl)methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 10459391
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
CID 79519883
N-[(3-bromophenyl)methyl]-1-cyclopentyl-N-methylmethanamine
CID 55151680
[4-[[(4-chlorophenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]cyclohexyl]methanamine
CID 23795070

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine?
The IUPAC name of [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine (CID 23739965) is [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine.
What is the SMILES notation for [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine?
The canonical SMILES for [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine is NCC1CCC(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2cccc(Br)c2)CC1.
What is the InChIKey of [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine?
The InChIKey is ADERQUMYVHDUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c23-21-3-1-2-20(12-21)16-25(14-18-6-4-17(13-24)5-7-18)15-19-8-10-22(11-9-19)26(27)28/h1-3,8-12,17-18H,4-7,13-16,24H2.
What are the key properties of [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine?
[4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine has a molecular weight of 446.39 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromophenyl)methyl-[(4-nitrophenyl)methyl]amino]methyl]cyclohexyl]methanamine is sourced from PubChem (CID 23739965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).