tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate

C18H31N3O2 — CID 59988344

IUPACtert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate
SMILESCN(CCN)CCCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)20-14-16-9-7-15(8-10-16)6-5-12-21(4)13-11-19/h7-10H,5-6,11-14,19H2,1-4H3,(H,20,22)
InChIKeyWSMASGUUAFWWED-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.53
Rot. Bonds8

About tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate (PubChem CID 59988344) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate
PubChem CID59988344
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate
SMILESCN(CCN)CCCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)20-14-16-9-7-15(8-10-16)6-5-12-21(4)13-11-19/h7-10H,5-6,11-14,19H2,1-4H3,(H,20,22)
InChIKeyWSMASGUUAFWWED-UHFFFAOYSA-N
XLogP2.53
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate 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-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[4-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl-methylamino]propyl]phenyl]methyl]carbamate
CID 59988350
tert-butyl N-[[4-[3-[2-[(6-bromonaphthalene-2-carbonyl)amino]ethyl-methylamino]propyl]phenyl]methyl]carbamate
CID 59988288
methyl 4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]butanoate
CID 155189601
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-[3-[2-[(3-bromo-1-benzothiophen-2-yl)sulfonylamino]ethyl-methylamino]propyl]phenyl]methyl]carbamate
CID 59988277
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[[4-[3-[benzyl(methyl)amino]propylcarbamoyl]phenyl]methyl]carbamate
CID 41307191
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate (CID 59988344) is tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate is CN(CCN)CCCc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate?
The InChIKey is WSMASGUUAFWWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-18(2,3)23-17(22)20-14-16-9-7-15(8-10-16)6-5-12-21(4)13-11-19/h7-10H,5-6,11-14,19H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[2-aminoethyl(methyl)amino]propyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59988344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).