N,N-bis(4-bromobutyl)-4-nitroaniline

C14H20Br2N2O2 — CID 91278445

IUPACN,N-bis(4-bromobutyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N(CCCCBr)CCCCBr)cc1
InChIInChI=1S/C14H20Br2N2O2/c15-9-1-3-11-17(12-4-2-10-16)13-5-7-14(8-6-13)18(19)20/h5-8H,1-4,9-12H2
InChIKeyREYIFYPBQHFWTQ-UHFFFAOYSA-N
MW408.13 g/mol
LogP4.75
Rot. Bonds10

About N,N-bis(4-bromobutyl)-4-nitroaniline

N,N-bis(4-bromobutyl)-4-nitroaniline (PubChem CID 91278445) has the molecular formula C14H20Br2N2O2 and a molecular weight of 408.13 g/mol. Its IUPAC name is N,N-bis(4-bromobutyl)-4-nitroaniline.

Molecular Properties

Compound NameN,N-bis(4-bromobutyl)-4-nitroaniline
PubChem CID91278445
Molecular FormulaC14H20Br2N2O2
Molecular Weight408.13 g/mol
Exact Mass405.99
IUPAC NameN,N-bis(4-bromobutyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N(CCCCBr)CCCCBr)cc1
InChIInChI=1S/C14H20Br2N2O2/c15-9-1-3-11-17(12-4-2-10-16)13-5-7-14(8-6-13)18(19)20/h5-8H,1-4,9-12H2
InChIKeyREYIFYPBQHFWTQ-UHFFFAOYSA-N
XLogP4.75
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.13
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
5-bromo-N-methyl-N-(4-nitrophenyl)pentanamide
CID 107907357
1-(3-bromopropylsulfonyl)-4-nitrobenzene
CID 43439252
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
1-bromotetradecane;4-nitrobenzenethiol
CID 174616685
(N-ethyl-4-nitroanilino)methanol
CID 19938996
4-[bis(2-bromoethyl)amino]phenol;3-nitrobenzoic acid
CID 21116538

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromobutyl)-4-nitroaniline?
The IUPAC name of N,N-bis(4-bromobutyl)-4-nitroaniline (CID 91278445) is N,N-bis(4-bromobutyl)-4-nitroaniline.
What is the SMILES notation for N,N-bis(4-bromobutyl)-4-nitroaniline?
The canonical SMILES for N,N-bis(4-bromobutyl)-4-nitroaniline is O=[N+]([O-])c1ccc(N(CCCCBr)CCCCBr)cc1.
What is the InChIKey of N,N-bis(4-bromobutyl)-4-nitroaniline?
The InChIKey is REYIFYPBQHFWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2O2/c15-9-1-3-11-17(12-4-2-10-16)13-5-7-14(8-6-13)18(19)20/h5-8H,1-4,9-12H2.
What are the key properties of N,N-bis(4-bromobutyl)-4-nitroaniline?
N,N-bis(4-bromobutyl)-4-nitroaniline has a molecular weight of 408.13 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromobutyl)-4-nitroaniline is sourced from PubChem (CID 91278445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).