1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol

C14H19BrN2O3 — CID 103269574

IUPAC1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESCc1cc(N(C)CC2(O)CCCC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-10-7-13(11(15)8-12(10)17(19)20)16(2)9-14(18)5-3-4-6-14/h7-8,18H,3-6,9H2,1-2H3
InChIKeyLWJUPBIXDAVXDA-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.41
Rot. Bonds4

About 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol

1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 103269574) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID103269574
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESCc1cc(N(C)CC2(O)CCCC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3/c1-10-7-13(11(15)8-12(10)17(19)20)16(2)9-14(18)5-3-4-6-14/h7-8,18H,3-6,9H2,1-2H3
InChIKeyLWJUPBIXDAVXDA-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[(5-methoxy-N-methyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 115868661
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
CID 114952117
1-[(N-methyl-4-nitroanilino)methyl]cyclopentan-1-ol
CID 115868650
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
3-bromo-4-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarbothioamide
CID 114949454
3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
CID 114048051
1-[(3-methoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952080
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
1-[(2-amino-5-bromo-N-methylanilino)methyl]cyclopentan-1-ol
CID 114947477
1-[(3-ethoxy-N-methyl-5-nitroanilino)methyl]cyclopentan-1-ol
CID 114952070
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol (CID 103269574) is 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol is Cc1cc(N(C)CC2(O)CCCC2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is LWJUPBIXDAVXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10-7-13(11(15)8-12(10)17(19)20)16(2)9-14(18)5-3-4-6-14/h7-8,18H,3-6,9H2,1-2H3.
What are the key properties of 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol?
1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 343.22 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-N,5-dimethyl-4-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 103269574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).