tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride

C16H33ClN2O2 — CID 119031354

IUPACtert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride
SMILESCC1CCC(NCCCNC(=O)OC(C)(C)C)CC1C.Cl
InChIInChI=1S/C16H32N2O2.ClH/c1-12-7-8-14(11-13(12)2)17-9-6-10-18-15(19)20-16(3,4)5;/h12-14,17H,6-11H2,1-5H3,(H,18,19);1H
InChIKeyMMABHKZASNLMHK-UHFFFAOYSA-N
MW320.91 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride

tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride (PubChem CID 119031354) has the molecular formula C16H33ClN2O2 and a molecular weight of 320.91 g/mol. Its IUPAC name is tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride
PubChem CID119031354
Molecular FormulaC16H33ClN2O2
Molecular Weight320.91 g/mol
Exact Mass320.22
IUPAC Nametert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride
SMILESCC1CCC(NCCCNC(=O)OC(C)(C)C)CC1C.Cl
InChIInChI=1S/C16H32N2O2.ClH/c1-12-7-8-14(11-13(12)2)17-9-6-10-18-15(19)20-16(3,4)5;/h12-14,17H,6-11H2,1-5H3,(H,18,19);1H
InChIKeyMMABHKZASNLMHK-UHFFFAOYSA-N
XLogP3.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.91
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(3-methylcyclopentyl)amino]propyl]carbamate
CID 115653280
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
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tert-butyl N-[7-[(4-aminocyclohexyl)amino]heptyl]carbamate
CID 177068003
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
tert-butyl N-[2-[(4-methylcyclohexyl)amino]ethyl]carbamate
CID 103653351
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
CID 130163280
tert-butyl N-[2-[(3-methoxycyclopentyl)amino]ethyl]carbamate
CID 103081858
tert-butyl N-[3-(pentylamino)cyclopentyl]carbamate
CID 79462575
tert-butyl N-[3-[(1-methylazepan-4-yl)amino]propyl]carbamate
CID 103859795
3-[[(1S,3S,4R)-3,4-dimethylcyclohexyl]amino]propan-1-ol
CID 97030264
tert-butyl N-[3-[(5-amino-5-oxopentyl)amino]cyclopentyl]carbamate
CID 106233893
tert-butyl N-[3-[(2,2-dimethyloxan-4-yl)amino]propyl]carbamate
CID 83032600

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride (CID 119031354) is tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride is CC1CCC(NCCCNC(=O)OC(C)(C)C)CC1C.Cl.
What is the InChIKey of tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride?
The InChIKey is MMABHKZASNLMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2.ClH/c1-12-7-8-14(11-13(12)2)17-9-6-10-18-15(19)20-16(3,4)5;/h12-14,17H,6-11H2,1-5H3,(H,18,19);1H.
What are the key properties of tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride?
tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride has a molecular weight of 320.91 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3,4-dimethylcyclohexyl)amino]propyl]carbamate;hydrochloride is sourced from PubChem (CID 119031354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).