tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate

C15H23ClN2O3 — CID 107248591

IUPACtert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1cccc(Cl)c1O
InChIInChI=1S/C15H23ClN2O3/c1-10(8-18-14(20)21-15(2,3)4)17-9-11-6-5-7-12(16)13(11)19/h5-7,10,17,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyBTOWXXYJBVEDLM-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate

tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate (PubChem CID 107248591) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
PubChem CID107248591
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Nametert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NCc1cccc(Cl)c1O
InChIInChI=1S/C15H23ClN2O3/c1-10(8-18-14(20)21-15(2,3)4)17-9-11-6-5-7-12(16)13(11)19/h5-7,10,17,19H,8-9H2,1-4H3,(H,18,20)
InChIKeyBTOWXXYJBVEDLM-UHFFFAOYSA-N
XLogP3.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
tert-butyl N-[2-(quinolin-8-ylmethylamino)propyl]carbamate
CID 103390582
tert-butyl N-[2-[[2-(difluoromethoxy)phenyl]methylamino]propyl]carbamate
CID 103387484
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
2-[(3-chloro-2-hydroxyphenyl)methylamino]propanamide
CID 112568714
ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 112606688
tert-butyl N-[2-[(2,4-dimethylphenyl)methylamino]propyl]carbamate
CID 107248074
tert-butyl N-[2-(quinolin-4-ylmethylamino)propyl]carbamate
CID 107248566
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
methyl (2S)-3-(3-chloro-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171104095
tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
CID 103781133

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate (CID 107248591) is tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NCc1cccc(Cl)c1O.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate?
The InChIKey is BTOWXXYJBVEDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-10(8-18-14(20)21-15(2,3)4)17-9-11-6-5-7-12(16)13(11)19/h5-7,10,17,19H,8-9H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate?
tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate has a molecular weight of 314.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-2-hydroxyphenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 107248591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).