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

C14H28N2O3 — CID 79113499

IUPACtert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCCO)CC1
InChIInChI=1S/C14H28N2O3/c1-14(2,3)19-13(18)16-12-7-5-11(6-8-12)15-9-4-10-17/h11-12,15,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyKLBWQXJIWUXAPD-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.79
Rot. Bonds5

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

tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate (PubChem CID 79113499) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
PubChem CID79113499
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCCCO)CC1
InChIInChI=1S/C14H28N2O3/c1-14(2,3)19-13(18)16-12-7-5-11(6-8-12)15-9-4-10-17/h11-12,15,17H,4-10H2,1-3H3,(H,16,18)
InChIKeyKLBWQXJIWUXAPD-UHFFFAOYSA-N
XLogP1.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.79
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-aminopropylamino)cyclohexyl]carbamate
CID 79113684
tert-butyl N-[4-(heptylamino)cyclohexyl]carbamate
CID 103947988
tert-butyl N-[4-(hexylamino)cyclohexyl]carbamate
CID 79113104
tert-butyl N-[3-(pentylamino)cyclopentyl]carbamate
CID 79462575
tert-butyl N-[4-[2-[ethyl(methyl)amino]ethylamino]cyclohexyl]carbamate
CID 79114724
tert-butyl N-[3-[(5-amino-5-oxopentyl)amino]cyclopentyl]carbamate
CID 106233893
tert-butyl N-[3-(4-methylpentylamino)cyclopentyl]carbamate
CID 79461574
tert-butyl N-[3-(4,4,4-trifluorobutylamino)cyclopentyl]carbamate
CID 115516381
tert-butyl N-[4-[2-(2-methylprop-2-enoxy)ethylamino]cyclohexyl]carbamate
CID 103949069
tert-butyl N-[3-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclobutyl]carbamate
CID 106309457
tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate
CID 106171656
tert-butyl N-[4-[3-(azetidin-3-ylamino)propoxy]cyclohexyl]carbamate
CID 107252500

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate (CID 79113499) is tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCCCO)CC1.
What is the InChIKey of tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate?
The InChIKey is KLBWQXJIWUXAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-14(2,3)19-13(18)16-12-7-5-11(6-8-12)15-9-4-10-17/h11-12,15,17H,4-10H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate?
tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 1.79, 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-hydroxypropylamino)cyclohexyl]carbamate is sourced from PubChem (CID 79113499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).