tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate

C16H27N3O2 — CID 103894812

IUPACtert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
SMILESCC(NCCCN(C)C(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C16H27N3O2/c1-13(14-8-6-9-17-12-14)18-10-7-11-19(5)15(20)21-16(2,3)4/h6,8-9,12-13,18H,7,10-11H2,1-5H3
InChIKeyGJJWHTQDEZGFDH-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.99
Rot. Bonds6

About tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate

tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate (PubChem CID 103894812) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
PubChem CID103894812
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
SMILESCC(NCCCN(C)C(=O)OC(C)(C)C)c1cccnc1
InChIInChI=1S/C16H27N3O2/c1-13(14-8-6-9-17-12-14)18-10-7-11-19(5)15(20)21-16(2,3)4/h6,8-9,12-13,18H,7,10-11H2,1-5H3
InChIKeyGJJWHTQDEZGFDH-UHFFFAOYSA-N
XLogP2.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.99
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-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
CID 56827108
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 163661402
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
tert-butyl N-[(4S)-4-chloro-4-pyridin-3-ylbutyl]-N-methylcarbamate;tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate
CID 165093627
tert-butyl N-[3-[1-(furan-2-yl)ethylamino]propyl]-N-methylcarbamate
CID 103781251
tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate
CID 107242245
tert-butyl N-methyl-N-[2-(methylamino)-2-pyridin-3-ylethyl]carbamate
CID 116861299
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
CID 165036661
6-(1-pyridin-3-ylethylamino)hexan-1-ol
CID 115906807

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate (CID 103894812) is tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate is CC(NCCCN(C)C(=O)OC(C)(C)C)c1cccnc1.
What is the InChIKey of tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate?
The InChIKey is GJJWHTQDEZGFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13(14-8-6-9-17-12-14)18-10-7-11-19(5)15(20)21-16(2,3)4/h6,8-9,12-13,18H,7,10-11H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate?
tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate is sourced from PubChem (CID 103894812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).