4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol

C26H36Br2N4O4 — CID 159558435

IUPAC4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccc(Br)cc2N)CC1.CC1(O)CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17BrN2O3.C13H19BrN2O/c1-13(17)6-4-10(5-7-13)15-11-3-2-9(14)8-12(11)16(18)19;1-13(17)6-4-10(5-7-13)16-12-3-2-9(14)8-11(12)15/h2-3,8,10,15,17H,4-7H2,1H3;2-3,8,10,16-17H,4-7,15H2,1H3
InChIKeyMGHGZGKDIWDFAT-UHFFFAOYSA-N
MW628.41 g/mol
LogP6.60
Rot. Bonds5

About 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol

4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol (PubChem CID 159558435) has the molecular formula C26H36Br2N4O4 and a molecular weight of 628.41 g/mol. Its IUPAC name is 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
PubChem CID159558435
Molecular FormulaC26H36Br2N4O4
Molecular Weight628.41 g/mol
Exact Mass626.11
IUPAC Name4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccc(Br)cc2N)CC1.CC1(O)CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17BrN2O3.C13H19BrN2O/c1-13(17)6-4-10(5-7-13)15-11-3-2-9(14)8-12(11)16(18)19;1-13(17)6-4-10(5-7-13)16-12-3-2-9(14)8-11(12)15/h2-3,8,10,15,17H,4-7H2,1H3;2-3,8,10,16-17H,4-7,15H2,1H3
InChIKeyMGHGZGKDIWDFAT-UHFFFAOYSA-N
XLogP6.60
TPSA133.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.41
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
CID 79458199
4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol
CID 65083241
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
4-bromo-2-N-(4,4-dimethylcyclohexyl)benzene-1,2-diamine
CID 65342799
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol?
The IUPAC name of 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol (CID 159558435) is 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2ccc(Br)cc2N)CC1.CC1(O)CCC(Nc2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol?
The InChIKey is MGHGZGKDIWDFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3.C13H19BrN2O/c1-13(17)6-4-10(5-7-13)15-11-3-2-9(14)8-12(11)16(18)19;1-13(17)6-4-10(5-7-13)16-12-3-2-9(14)8-11(12)15/h2-3,8,10,15,17H,4-7H2,1H3;2-3,8,10,16-17H,4-7,15H2,1H3.
What are the key properties of 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol?
4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol has a molecular weight of 628.41 g/mol, XLogP of 6.60, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol is sourced from PubChem (CID 159558435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).