1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine

C16H18FN3O2 — CID 175058365

IUPAC1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine
SMILESCc1ccc(N(Cc2ccc(F)cc2)C(N)C[N+](=O)[O-])cc1
InChIInChI=1S/C16H18FN3O2/c1-12-2-8-15(9-3-12)19(16(18)11-20(21)22)10-13-4-6-14(17)7-5-13/h2-9,16H,10-11,18H2,1H3
InChIKeyRLBMVVOPIKNYQX-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.70
Rot. Bonds6

About 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine

1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine (PubChem CID 175058365) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine
PubChem CID175058365
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine
SMILESCc1ccc(N(Cc2ccc(F)cc2)C(N)C[N+](=O)[O-])cc1
InChIInChI=1S/C16H18FN3O2/c1-12-2-8-15(9-3-12)19(16(18)11-20(21)22)10-13-4-6-14(17)7-5-13/h2-9,16H,10-11,18H2,1H3
InChIKeyRLBMVVOPIKNYQX-UHFFFAOYSA-N
XLogP2.70
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-fluorophenyl)-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 28771619
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2-[[4-[4-[(4-fluoro-N-propan-2-ylanilino)methyl]phenyl]phenyl]methyl-methylamino]acetic acid
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1-fluoro-4-methylbenzene;1-fluoro-4-[2-(4-methylphenyl)ethyl]benzene
CID 144561335
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
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ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
1-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46007561
1-(4-fluorophenyl)-3-[methyl-[(4-methylphenyl)methyl]amino]propan-1-ol
CID 62645449
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
4-methyl-N,N-bis[(4-methylphenyl)methyl]aniline
CID 70930364

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine?
The IUPAC name of 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine (CID 175058365) is 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine.
What is the SMILES notation for 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine?
The canonical SMILES for 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine is Cc1ccc(N(Cc2ccc(F)cc2)C(N)C[N+](=O)[O-])cc1.
What is the InChIKey of 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine?
The InChIKey is RLBMVVOPIKNYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-12-2-8-15(9-3-12)19(16(18)11-20(21)22)10-13-4-6-14(17)7-5-13/h2-9,16H,10-11,18H2,1H3.
What are the key properties of 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine?
1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine has a molecular weight of 303.34 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(4-fluorophenyl)methyl]-1-N'-(4-methylphenyl)-2-nitroethane-1,1-diamine is sourced from PubChem (CID 175058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).