tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate

C14H21ClN2O3 — CID 86632446

IUPACtert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)Cc1ccc(Cl)nc1
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17(7-4-8-18)10-11-5-6-12(15)16-9-11/h5-6,9,18H,4,7-8,10H2,1-3H3
InChIKeyDZNGAGUSYOWXNI-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate

tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate (PubChem CID 86632446) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
PubChem CID86632446
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Nametert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCO)Cc1ccc(Cl)nc1
InChIInChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17(7-4-8-18)10-11-5-6-12(15)16-9-11/h5-6,9,18H,4,7-8,10H2,1-3H3
InChIKeyDZNGAGUSYOWXNI-UHFFFAOYSA-N
XLogP2.85
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)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-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea
CID 111106507
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225059
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-[1-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-oxopropan-2-yl]carbamate
CID 78851204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate?
The IUPAC name of tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate (CID 86632446) is tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate is CC(C)(C)OC(=O)N(CCCO)Cc1ccc(Cl)nc1.
What is the InChIKey of tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate?
The InChIKey is DZNGAGUSYOWXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-14(2,3)20-13(19)17(7-4-8-18)10-11-5-6-12(15)16-9-11/h5-6,9,18H,4,7-8,10H2,1-3H3.
What are the key properties of tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate?
tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate has a molecular weight of 300.79 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 86632446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).