N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine

C20H33N3O — CID 71034519

IUPACN-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCC1CN(C2=CCC=C(NCC3CCC(N)CC3)C=C2)CC(C)O1
InChIInChI=1S/C20H33N3O/c1-15-13-23(14-16(2)24-15)20-5-3-4-19(10-11-20)22-12-17-6-8-18(21)9-7-17/h4-5,10-11,15-18,22H,3,6-9,12-14,21H2,1-2H3
InChIKeyWKEQTFBCMMUJNI-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.93
Rot. Bonds4

About N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine

N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine (PubChem CID 71034519) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine
PubChem CID71034519
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC NameN-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCC1CN(C2=CCC=C(NCC3CCC(N)CC3)C=C2)CC(C)O1
InChIInChI=1S/C20H33N3O/c1-15-13-23(14-16(2)24-15)20-5-3-4-19(10-11-20)22-12-17-6-8-18(21)9-7-17/h4-5,10-11,15-18,22H,3,6-9,12-14,21H2,1-2H3
InChIKeyWKEQTFBCMMUJNI-UHFFFAOYSA-N
XLogP2.93
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine (CID 71034519) is N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine is CC1CN(C2=CCC=C(NCC3CCC(N)CC3)C=C2)CC(C)O1.
What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine?
The InChIKey is WKEQTFBCMMUJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-15-13-23(14-16(2)24-15)20-5-3-4-19(10-11-20)22-12-17-6-8-18(21)9-7-17/h4-5,10-11,15-18,22H,3,6-9,12-14,21H2,1-2H3.
What are the key properties of N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine?
N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine has a molecular weight of 331.50 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminocyclohexyl)methyl]-5-(2,6-dimethylmorpholin-4-yl)cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 71034519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).