tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate

C20H34N2O2 — CID 146018002

IUPACtert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCCN)CCc1ccccc1
InChIInChI=1S/C20H34N2O2/c1-20(2,3)24-19(23)22(16-11-6-4-5-10-15-21)17-14-18-12-8-7-9-13-18/h7-9,12-13H,4-6,10-11,14-17,21H2,1-3H3
InChIKeyDSLZJEARMFEMFN-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.38
Rot. Bonds10

About tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate

tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate (PubChem CID 146018002) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
PubChem CID146018002
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Nametert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCCN)CCc1ccccc1
InChIInChI=1S/C20H34N2O2/c1-20(2,3)24-19(23)22(16-11-6-4-5-10-15-21)17-14-18-12-8-7-9-13-18/h7-9,12-13H,4-6,10-11,14-17,21H2,1-3H3
InChIKeyDSLZJEARMFEMFN-UHFFFAOYSA-N
XLogP4.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid
CID 142825367
tert-butyl N,N-bis[2-[7-aminoheptyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 57136668
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557
tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate (CID 146018002) is tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate is CC(C)(C)OC(=O)N(CCCCCCCN)CCc1ccccc1.
What is the InChIKey of tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate?
The InChIKey is DSLZJEARMFEMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-20(2,3)24-19(23)22(16-11-6-4-5-10-15-21)17-14-18-12-8-7-9-13-18/h7-9,12-13H,4-6,10-11,14-17,21H2,1-3H3.
What are the key properties of tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate?
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate has a molecular weight of 334.50 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 146018002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).