tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate

C14H29N3O2 — CID 79113684

IUPACtert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCCN)CC1
InChIInChI=1S/C14H29N3O2/c1-14(2,3)19-13(18)17-12-7-5-11(6-8-12)16-10-4-9-15/h11-12,16H,4-10,15H2,1-3H3,(H,17,18)
InChIKeyZPNRMGODJGHILG-UHFFFAOYSA-N
MW271.40 g/mol
LogP1.76
Rot. Bonds5

About tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate

tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate (PubChem CID 79113684) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
PubChem CID79113684
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Nametert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCCN)CC1
InChIInChI=1S/C14H29N3O2/c1-14(2,3)19-13(18)17-12-7-5-11(6-8-12)16-10-4-9-15/h11-12,16H,4-10,15H2,1-3H3,(H,17,18)
InChIKeyZPNRMGODJGHILG-UHFFFAOYSA-N
XLogP1.76
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.76
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-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
CID 79113499
tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104
tert-butyl N-[3-[(5-amino-5-oxopentyl)amino]cyclopentyl]carbamate
CID 106233893
tert-butyl N-[4-(2-aminoethoxy)cyclohexyl]carbamate
CID 66563857
tert-butyl N-[3-(pentylamino)cyclopentyl]carbamate
CID 79462575
tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl N-[4-[2-[ethyl(methyl)amino]ethylamino]cyclohexyl]carbamate
CID 79114724
tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate
CID 177068003
tert-butyl N-[3-(4-methylpentylamino)cyclopentyl]carbamate
CID 79461574
tert-butyl N-[4-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexyl]carbamate
CID 103949069
tert-butyl N-[3-(4,4,4-trifluorobutylamino)cyclopentyl]carbamate
CID 115516381

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate (CID 79113684) is tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCCCN)CC1.
What is the InChIKey of tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate?
The InChIKey is ZPNRMGODJGHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-14(2,3)19-13(18)17-12-7-5-11(6-8-12)16-10-4-9-15/h11-12,16H,4-10,15H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate?
tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate has a molecular weight of 271.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate is sourced from PubChem (CID 79113684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).