N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine

C16H27N3O — CID 116778527

IUPACN-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCOC1(c2nccc(CNC(C)C)n2)CCCCCC1
InChIInChI=1S/C16H27N3O/c1-13(2)18-12-14-8-11-17-15(19-14)16(20-3)9-6-4-5-7-10-16/h8,11,13,18H,4-7,9-10,12H2,1-3H3
InChIKeyNGSCPNBMJLVOPY-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.17
Rot. Bonds5

About N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine

N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine (PubChem CID 116778527) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine
PubChem CID116778527
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCOC1(c2nccc(CNC(C)C)n2)CCCCCC1
InChIInChI=1S/C16H27N3O/c1-13(2)18-12-14-8-11-17-15(19-14)16(20-3)9-6-4-5-7-10-16/h8,11,13,18H,4-7,9-10,12H2,1-3H3
InChIKeyNGSCPNBMJLVOPY-UHFFFAOYSA-N
XLogP3.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine (CID 116778527) is N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine is COC1(c2nccc(CNC(C)C)n2)CCCCCC1.
What is the InChIKey of N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine?
The InChIKey is NGSCPNBMJLVOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-13(2)18-12-14-8-11-17-15(19-14)16(20-3)9-6-4-5-7-10-16/h8,11,13,18H,4-7,9-10,12H2,1-3H3.
What are the key properties of N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine?
N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-methoxycycloheptyl)pyrimidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 116778527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).