tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate

C15H21N5O2 — CID 103204542

IUPACtert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nnc2ccccc2n1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)17-10-6-9-16-13-18-11-7-4-5-8-12(11)19-20-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,21)(H,16,18,20)
InChIKeyLHFWLJDSPCMUCB-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate

tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate (PubChem CID 103204542) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
PubChem CID103204542
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Nametert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nnc2ccccc2n1
InChIInChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)17-10-6-9-16-13-18-11-7-4-5-8-12(11)19-20-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,21)(H,16,18,20)
InChIKeyLHFWLJDSPCMUCB-UHFFFAOYSA-N
XLogP2.35
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
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tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
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tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
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tert-butyl N-[(3-chloroquinoxalin-2-yl)methyl]carbamate
CID 117274297
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
tert-butyl N-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]carbamate
CID 103702920
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
3-(1,2,4-benzotriazin-3-ylamino)-N,N-dimethylpropanamide
CID 103204116
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
tert-butyl N-[5-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]pentyl]carbamate
CID 146342120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate (CID 103204542) is tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nnc2ccccc2n1.
What is the InChIKey of tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate?
The InChIKey is LHFWLJDSPCMUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-15(2,3)22-14(21)17-10-6-9-16-13-18-11-7-4-5-8-12(11)19-20-13/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,21)(H,16,18,20).
What are the key properties of tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate?
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate has a molecular weight of 303.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate is sourced from PubChem (CID 103204542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).