N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine

C16H27N3O — CID 50971167

IUPACN-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
SMILESCn1ccnc1CN(CC1CCOC(C)(C)C1)C1CC1
InChIInChI=1S/C16H27N3O/c1-16(2)10-13(6-9-20-16)11-19(14-4-5-14)12-15-17-7-8-18(15)3/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeySTJQVIXNGIGYBC-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds5

About N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine

N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine (PubChem CID 50971167) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
PubChem CID50971167
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
SMILESCn1ccnc1CN(CC1CCOC(C)(C)C1)C1CC1
InChIInChI=1S/C16H27N3O/c1-16(2)10-13(6-9-20-16)11-19(14-4-5-14)12-15-17-7-8-18(15)3/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeySTJQVIXNGIGYBC-UHFFFAOYSA-N
XLogP2.59
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine (CID 50971167) is N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine is Cn1ccnc1CN(CC1CCOC(C)(C)C1)C1CC1.
What is the InChIKey of N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine?
The InChIKey is STJQVIXNGIGYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2)10-13(6-9-20-16)11-19(14-4-5-14)12-15-17-7-8-18(15)3/h7-8,13-14H,4-6,9-12H2,1-3H3.
What are the key properties of N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine?
N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine has a molecular weight of 277.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyloxan-4-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 50971167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).