tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate

C17H29N3O2 — CID 58664817

IUPACtert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(CCCCN)cc1
InChIInChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-13-12-19-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,19H,4-6,11-13,18H2,1-3H3,(H,20,21)
InChIKeyNCWCUKJWZVUCBM-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.90
Rot. Bonds8

About tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate

tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate (PubChem CID 58664817) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
PubChem CID58664817
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(CCCCN)cc1
InChIInChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-13-12-19-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,19H,4-6,11-13,18H2,1-3H3,(H,20,21)
InChIKeyNCWCUKJWZVUCBM-UHFFFAOYSA-N
XLogP2.90
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
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-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
methyl N-[4-(4-aminobutyl)phenyl]carbamate
CID 117318517
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
tert-butyl N-[2-(4-iodophenyl)ethyl]carbamate;2-(4-iodophenyl)ethanamine
CID 161470300
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate (CID 58664817) is tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(CCCCN)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate?
The InChIKey is NCWCUKJWZVUCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-17(2,3)22-16(21)20-13-12-19-15-9-7-14(8-10-15)6-4-5-11-18/h7-10,19H,4-6,11-13,18H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate?
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate has a molecular weight of 307.44 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate is sourced from PubChem (CID 58664817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).