tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate

C17H29N3O2 — CID 107242573

IUPACtert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-5-20(16(21)22-17(2,3)4)13-14-9-6-7-10-15(14)19-12-8-11-18/h6-7,9-10,19H,5,8,11-13,18H2,1-4H3
InChIKeyVNFWLKDJMUHHIJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.20
Rot. Bonds7

About tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate (PubChem CID 107242573) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate
PubChem CID107242573
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O2/c1-5-20(16(21)22-17(2,3)4)13-14-9-6-7-10-15(14)19-12-8-11-18/h6-7,9-10,19H,5,8,11-13,18H2,1-4H3
InChIKeyVNFWLKDJMUHHIJ-UHFFFAOYSA-N
XLogP3.20
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate 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-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
tert-butyl N-ethyl-N-[[2-(pentan-2-ylamino)phenyl]methyl]carbamate
CID 107242570
tert-butyl N-ethyl-N-[[2-(2-methylsulfanylpropanoylamino)phenyl]methyl]carbamate
CID 55973003
tert-butyl N-ethyl-N-[[2-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methyl]carbamate
CID 55700391
tert-butyl N-ethyl-N-[[2-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]carbamate
CID 55700705
tert-butyl N-[[2-[(2,5-difluorobenzoyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 55700706
tert-butyl N-[[2-[(5-bromothiophene-3-carbonyl)amino]phenyl]methyl]-N-ethylcarbamate
CID 60557887
tert-butyl N-ethyl-N-[[2-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]carbamate
CID 60557825
tert-butyl N-ethyl-N-[[2-(3-thiophen-3-ylpropanoylamino)phenyl]methyl]carbamate
CID 55700260
tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
CID 60557854
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-4-aminobutanamide
CID 119294565
tert-butyl N-ethyl-N-[[2-[(6-methoxy-1H-indole-2-carbonyl)amino]phenyl]methyl]carbamate
CID 60557768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate (CID 107242573) is tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccccc1NCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate?
The InChIKey is VNFWLKDJMUHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-20(16(21)22-17(2,3)4)13-14-9-6-7-10-15(14)19-12-8-11-18/h6-7,9-10,19H,5,8,11-13,18H2,1-4H3.
What are the key properties of tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate has a molecular weight of 307.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(3-aminopropylamino)phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 107242573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).