[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate

C16H26N4O2 — CID 156540244

IUPAC[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate
SMILESCN1CCN(c2ccc(N)c(OC(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)18-15(21)22-14-11-12(5-6-13(14)17)20-9-7-19(4)8-10-20/h5-6,11H,7-10,17H2,1-4H3,(H,18,21)
InChIKeyVZZFLDAWKZPAJL-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.91
Rot. Bonds2

About [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate

[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate (PubChem CID 156540244) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate
PubChem CID156540244
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate
SMILESCN1CCN(c2ccc(N)c(OC(=O)NC(C)(C)C)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)18-15(21)22-14-11-12(5-6-13(14)17)20-9-7-19(4)8-10-20/h5-6,11H,7-10,17H2,1-4H3,(H,18,21)
InChIKeyVZZFLDAWKZPAJL-UHFFFAOYSA-N
XLogP1.91
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate
CID 175110263
[2-amino-5-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl] carbamate
CID 175146069
(2-amino-5-piperidin-1-ylphenyl) carbamate
CID 175107647
(3-aminonaphthalen-2-yl) N-tert-butylcarbamate
CID 174570423
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
1-[2-amino-4-(4-methylpiperazin-1-yl)phenoxy]-2-methylpropan-2-ol
CID 171062830
2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;tris(2,2,2-trifluoroacetic acid)
CID 86677522
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
[2-amino-3-tert-butyl-5-(4-methylpiperazin-1-yl)phenyl] carbamate
CID 172781920
4-(4-methyl-1,4-diazepan-1-yl)-2-propoxyaniline
CID 63671935
[2-amino-5-(4-methylpiperazin-1-yl)phenyl]methanol
CID 59473921
1-(4-amino-3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)piperidin-4-ol
CID 145320418

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate (CID 156540244) is [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate is CN1CCN(c2ccc(N)c(OC(=O)NC(C)(C)C)c2)CC1.
What is the InChIKey of [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate?
The InChIKey is VZZFLDAWKZPAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)18-15(21)22-14-11-12(5-6-13(14)17)20-9-7-19(4)8-10-20/h5-6,11H,7-10,17H2,1-4H3,(H,18,21).
What are the key properties of [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate?
[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate has a molecular weight of 306.41 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 156540244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).