tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate

C23H41N3O2 — CID 66941409

IUPACtert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
SMILESCCCN(CCC)CCCCN(Cc1ccc(CN)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O2/c1-6-14-25(15-7-2)16-8-9-17-26(22(27)28-23(3,4)5)19-21-12-10-20(18-24)11-13-21/h10-13H,6-9,14-19,24H2,1-5H3
InChIKeyMVBQOUDDEUPAOZ-UHFFFAOYSA-N
MW391.60 g/mol
LogP4.78
Rot. Bonds12

About tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate

tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate (PubChem CID 66941409) has the molecular formula C23H41N3O2 and a molecular weight of 391.60 g/mol. Its IUPAC name is tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
PubChem CID66941409
Molecular FormulaC23H41N3O2
Molecular Weight391.60 g/mol
Exact Mass391.32
IUPAC Nametert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
SMILESCCCN(CCC)CCCCN(Cc1ccc(CN)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O2/c1-6-14-25(15-7-2)16-8-9-17-26(22(27)28-23(3,4)5)19-21-12-10-20(18-24)11-13-21/h10-13H,6-9,14-19,24H2,1-5H3
InChIKeyMVBQOUDDEUPAOZ-UHFFFAOYSA-N
XLogP4.78
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[4-(aminomethyl)phenyl]-N-propylcarbamate
CID 43275716
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
CID 142731263
methyl 3-[[4-(aminomethyl)phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
CID 59850572
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 67103772
tert-butyl N-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 70646195
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
2-[2-[5-aminopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-benzylamino]acetic acid
CID 142825367
tert-butyl N,N-dipentylcarbamate
CID 65142743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate (CID 66941409) is tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate is CCCN(CCC)CCCCN(Cc1ccc(CN)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate?
The InChIKey is MVBQOUDDEUPAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O2/c1-6-14-25(15-7-2)16-8-9-17-26(22(27)28-23(3,4)5)19-21-12-10-20(18-24)11-13-21/h10-13H,6-9,14-19,24H2,1-5H3.
What are the key properties of tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate?
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate has a molecular weight of 391.60 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate is sourced from PubChem (CID 66941409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).