tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate

C18H30N2O3 — CID 103781077

IUPACtert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
SMILESCOc1ccccc1CC(C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-14(13-15-9-6-7-10-16(15)22-5)19-11-8-12-20-17(21)23-18(2,3)4/h6-7,9-10,14,19H,8,11-13H2,1-5H3,(H,20,21)
InChIKeyJCBKDRWYFOCFBL-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.13
Rot. Bonds8

About tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate

tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate (PubChem CID 103781077) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
PubChem CID103781077
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
SMILESCOc1ccccc1CC(C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O3/c1-14(13-15-9-6-7-10-16(15)22-5)19-11-8-12-20-17(21)23-18(2,3)4/h6-7,9-10,14,19H,8,11-13H2,1-5H3,(H,20,21)
InChIKeyJCBKDRWYFOCFBL-UHFFFAOYSA-N
XLogP3.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.13
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-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
CID 103781124
tert-butyl N-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
CID 103781133
tert-butyl N-[(2R)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 94811556
tert-butyl N-[3-[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111338669
N-[1-(2-methoxyphenyl)propan-2-yl]pentan-1-amine
CID 43757590
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
2-[1-(2-methoxyphenyl)propan-2-ylamino]ethanol
CID 18627851
1-chloroethyl N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylcarbamate;1-[1-(2-methoxyphenyl)propan-2-yl-methylcarbamoyl]oxyethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163995181
N-(2-fluoroethyl)-1-(2-methoxyphenyl)propan-2-amine
CID 110174086
2-[1-(2-methoxyphenyl)propan-2-ylamino]-N-propylacetamide
CID 43777802
tert-butyl N-[1-(2-methoxyphenyl)-3-oxopropan-2-yl]carbamate
CID 84730394
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
CID 103781132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate (CID 103781077) is tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate is COc1ccccc1CC(C)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate?
The InChIKey is JCBKDRWYFOCFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-14(13-15-9-6-7-10-16(15)22-5)19-11-8-12-20-17(21)23-18(2,3)4/h6-7,9-10,14,19H,8,11-13H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate?
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate is sourced from PubChem (CID 103781077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).