tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate

C14H31N3O2 — CID 170082175

IUPACtert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
SMILESCCCN(CCCN)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H31N3O2/c1-5-10-17(11-6-8-15)12-7-9-16-13(18)19-14(2,3)4/h5-12,15H2,1-4H3,(H,16,18)
InChIKeyVQZHLQYIRBSNAB-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.96
Rot. Bonds9

About tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate

tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate (PubChem CID 170082175) has the molecular formula C14H31N3O2 and a molecular weight of 273.42 g/mol. Its IUPAC name is tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
PubChem CID170082175
Molecular FormulaC14H31N3O2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Nametert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
SMILESCCCN(CCCN)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H31N3O2/c1-5-10-17(11-6-8-15)12-7-9-16-13(18)19-14(2,3)4/h5-12,15H2,1-4H3,(H,16,18)
InChIKeyVQZHLQYIRBSNAB-UHFFFAOYSA-N
XLogP1.96
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[2-[3-[3-aminopropyl-[3-[[2-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetyl]amino]propyl]amino]propylamino]-2-oxoethyl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 102435232
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[2-[[N-[3-(dipropylamino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884896
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
tert-butyl N-(3-aminopropyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 10958907
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
CID 10787851

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate (CID 170082175) is tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate is CCCN(CCCN)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate?
The InChIKey is VQZHLQYIRBSNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2/c1-5-10-17(11-6-8-15)12-7-9-16-13(18)19-14(2,3)4/h5-12,15H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate?
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate has a molecular weight of 273.42 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate is sourced from PubChem (CID 170082175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).