tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate

C23H37BrN2O2 — CID 90786799

IUPACtert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCCCCCBr)Cc1ccccc1C1CC1
InChIInChI=1S/C23H37BrN2O2/c1-23(2,3)28-22(27)25-15-17-26(16-9-5-4-8-14-24)18-20-10-6-7-11-21(20)19-12-13-19/h6-7,10-11,19H,4-5,8-9,12-18H2,1-3H3,(H,25,27)
InChIKeyDRHBHPKZEWPEAJ-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.85
Rot. Bonds12

About tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate (PubChem CID 90786799) has the molecular formula C23H37BrN2O2 and a molecular weight of 453.47 g/mol. Its IUPAC name is tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate
PubChem CID90786799
Molecular FormulaC23H37BrN2O2
Molecular Weight453.47 g/mol
Exact Mass452.20
IUPAC Nametert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCCCCCBr)Cc1ccccc1C1CC1
InChIInChI=1S/C23H37BrN2O2/c1-23(2,3)28-22(27)25-15-17-26(16-9-5-4-8-14-24)18-20-10-6-7-11-21(20)19-12-13-19/h6-7,10-11,19H,4-5,8-9,12-18H2,1-3H3,(H,25,27)
InChIKeyDRHBHPKZEWPEAJ-UHFFFAOYSA-N
XLogP5.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate (CID 90786799) is tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(CCCCCCBr)Cc1ccccc1C1CC1.
What is the InChIKey of tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate?
The InChIKey is DRHBHPKZEWPEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrN2O2/c1-23(2,3)28-22(27)25-15-17-26(16-9-5-4-8-14-24)18-20-10-6-7-11-21(20)19-12-13-19/h6-7,10-11,19H,4-5,8-9,12-18H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate has a molecular weight of 453.47 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-bromohexyl-[(2-cyclopropylphenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 90786799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).