9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate

C26H24N2O2 — CID 170460453

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
SMILESNCc1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O2/c27-17-20-11-2-1-9-19(20)10-7-8-16-28-26(29)30-18-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-6,9,11-15,25H,8,16-18,27H2,(H,28,29)
InChIKeyVZCSZTDIOAEAKP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.43
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170460453) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170460453
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
SMILESNCc1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H24N2O2/c27-17-20-11-2-1-9-19(20)10-7-8-16-28-26(29)30-18-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-6,9,11-15,25H,8,16-18,27H2,(H,28,29)
InChIKeyVZCSZTDIOAEAKP-UHFFFAOYSA-N
XLogP4.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(2-methylsulfonylphenyl)but-3-ynyl]carbamate
CID 170461003
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292
9H-fluoren-9-ylmethyl N-[4-[5-fluoro-2-(hydroxymethyl)phenyl]but-3-ynyl]carbamate
CID 170460613
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]naphthalene-1-carboxylic acid
CID 170461696
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-chlorophenyl)but-3-ynyl]carbamate
CID 170461801
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139
2-[3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-hydroxyphenyl]acetic acid
CID 170461329

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate (CID 170460453) is 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate is NCc1ccccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is VZCSZTDIOAEAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c27-17-20-11-2-1-9-19(20)10-7-8-16-28-26(29)30-18-25-23-14-5-3-12-21(23)22-13-4-6-15-24(22)25/h1-6,9,11-15,25H,8,16-18,27H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170460453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).