(2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine

C25H24N2O3 — CID 123787998

IUPAC(2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine
SMILESCC(C)[C@H](N)COc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C25H24N2O3/c1-16(2)24(26)15-30-25-10-6-3-7-17(25)13-22-20-9-5-4-8-19(20)21-12-11-18(27(28)29)14-23(21)22/h3-14,16,24H,15,26H2,1-2H3/t24-/m1/s1
InChIKeyFDTFSYUMWCHWBV-XMMPIXPASA-N
MW400.48 g/mol
LogP5.53
Rot. Bonds6

About (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine

(2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine (PubChem CID 123787998) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine.

Molecular Properties

Compound Name(2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine
PubChem CID123787998
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine
SMILESCC(C)[C@H](N)COc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C25H24N2O3/c1-16(2)24(26)15-30-25-10-6-3-7-17(25)13-22-20-9-5-4-8-19(20)21-12-11-18(27(28)29)14-23(21)22/h3-14,16,24H,15,26H2,1-2H3/t24-/m1/s1
InChIKeyFDTFSYUMWCHWBV-XMMPIXPASA-N
XLogP5.53
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.53
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine?
The IUPAC name of (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine (CID 123787998) is (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine.
What is the SMILES notation for (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine?
The canonical SMILES for (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine is CC(C)[C@H](N)COc1ccccc1C=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine?
The InChIKey is FDTFSYUMWCHWBV-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24N2O3/c1-16(2)24(26)15-30-25-10-6-3-7-17(25)13-22-20-9-5-4-8-19(20)21-12-11-18(27(28)29)14-23(21)22/h3-14,16,24H,15,26H2,1-2H3/t24-/m1/s1.
What are the key properties of (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine?
(2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine has a molecular weight of 400.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]butan-2-amine is sourced from PubChem (CID 123787998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).