tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate

C16H27N3O2 — CID 103846743

IUPACtert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
SMILESCCCN(CCNCc1ccncc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-5-11-19(15(20)21-16(2,3)4)12-10-18-13-14-6-8-17-9-7-14/h6-9,18H,5,10-13H2,1-4H3
InChIKeyBVINCRUNBBCTCF-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.82
Rot. Bonds7

About tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate

tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate (PubChem CID 103846743) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
PubChem CID103846743
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
SMILESCCCN(CCNCc1ccncc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27N3O2/c1-5-11-19(15(20)21-16(2,3)4)12-10-18-13-14-6-8-17-9-7-14/h6-9,18H,5,10-13H2,1-4H3
InChIKeyBVINCRUNBBCTCF-UHFFFAOYSA-N
XLogP2.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-[2-[(1-ethylimidazol-2-yl)methylamino]ethyl]-N-propylcarbamate
CID 103846730
tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]-N-propylcarbamate
CID 103846720
tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate
CID 103527562
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
CID 107246256
tert-butyl N-[2-(benzylamino)ethyl]-N-tert-butylcarbamate
CID 107444459
tert-butyl N-ethyl-N-[3-[(4-ethylphenyl)methylamino]propyl]carbamate
CID 107242592
tert-butyl N-ethyl-N-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]carbamate
CID 107245444
tert-butyl N-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-N-propylcarbamate
CID 107246113
tert-butyl N-tert-butyl-N-[2-[(4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 107446229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate (CID 103846743) is tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate is CCCN(CCNCc1ccncc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate?
The InChIKey is BVINCRUNBBCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-11-19(15(20)21-16(2,3)4)12-10-18-13-14-6-8-17-9-7-14/h6-9,18H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate?
tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate is sourced from PubChem (CID 103846743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).