tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate

C11H25N3O2 — CID 107241253

IUPACtert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
SMILESCC(CN)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H25N3O2/c1-9(8-12)13-6-5-7-14-10(15)16-11(2,3)4/h9,13H,5-8,12H2,1-4H3,(H,14,15)
InChIKeySYNMMDDVQFTBOU-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.84
Rot. Bonds6

About tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate

tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate (PubChem CID 107241253) has the molecular formula C11H25N3O2 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
PubChem CID107241253
Molecular FormulaC11H25N3O2
Molecular Weight231.34 g/mol
Exact Mass231.19
IUPAC Nametert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
SMILESCC(CN)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C11H25N3O2/c1-9(8-12)13-6-5-7-14-10(15)16-11(2,3)4/h9,13H,5-8,12H2,1-4H3,(H,14,15)
InChIKeySYNMMDDVQFTBOU-UHFFFAOYSA-N
XLogP0.84
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl N-[3-(1-cyclobutylpropan-2-ylamino)propyl]carbamate
CID 103781099
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[3-(2-methylpropylamino)propyl]carbamate
CID 59722489
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]propyl]carbamate
CID 130174309
tert-butyl N-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 57440197
tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate (CID 107241253) is tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate is CC(CN)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate?
The InChIKey is SYNMMDDVQFTBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2/c1-9(8-12)13-6-5-7-14-10(15)16-11(2,3)4/h9,13H,5-8,12H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate?
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate has a molecular weight of 231.34 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate is sourced from PubChem (CID 107241253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).