N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine

C16H30F3N3 — CID 99600173

IUPACN-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCN1CCCN(CCCNC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H30F3N3/c1-21-9-3-11-22(13-12-21)10-2-8-20-15-6-4-14(5-7-15)16(17,18)19/h14-15,20H,2-13H2,1H3
InChIKeyLAUJSBMOOWSDJT-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.72
Rot. Bonds5

About N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine

N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 99600173) has the molecular formula C16H30F3N3 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID99600173
Molecular FormulaC16H30F3N3
Molecular Weight321.43 g/mol
Exact Mass321.24
IUPAC NameN-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCN1CCCN(CCCNC2CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H30F3N3/c1-21-9-3-11-22(13-12-21)10-2-8-20-15-6-4-14(5-7-15)16(17,18)19/h14-15,20H,2-13H2,1H3
InChIKeyLAUJSBMOOWSDJT-UHFFFAOYSA-N
XLogP2.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 99600173) is N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine is CN1CCCN(CCCNC2CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is LAUJSBMOOWSDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N3/c1-21-9-3-11-22(13-12-21)10-2-8-20-15-6-4-14(5-7-15)16(17,18)19/h14-15,20H,2-13H2,1H3.
What are the key properties of N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine?
N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 321.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 99600173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).