2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal

C18H27NO3 — CID 130373163

IUPAC2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal
SMILESNCC(C=O)Cc1cccc(OCC2(O)CCCCCC2)c1
InChIInChI=1S/C18H27NO3/c19-12-16(13-20)10-15-6-5-7-17(11-15)22-14-18(21)8-3-1-2-4-9-18/h5-7,11,13,16,21H,1-4,8-10,12,14,19H2
InChIKeyUKCIWJZLWMUKBJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.47
Rot. Bonds7

About 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal

2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal (PubChem CID 130373163) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal.

Molecular Properties

Compound Name2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal
PubChem CID130373163
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal
SMILESNCC(C=O)Cc1cccc(OCC2(O)CCCCCC2)c1
InChIInChI=1S/C18H27NO3/c19-12-16(13-20)10-15-6-5-7-17(11-15)22-14-18(21)8-3-1-2-4-9-18/h5-7,11,13,16,21H,1-4,8-10,12,14,19H2
InChIKeyUKCIWJZLWMUKBJ-UHFFFAOYSA-N
XLogP2.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal?
The IUPAC name of 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal (CID 130373163) is 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal.
What is the SMILES notation for 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal?
The canonical SMILES for 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal is NCC(C=O)Cc1cccc(OCC2(O)CCCCCC2)c1.
What is the InChIKey of 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal?
The InChIKey is UKCIWJZLWMUKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c19-12-16(13-20)10-15-6-5-7-17(11-15)22-14-18(21)8-3-1-2-4-9-18/h5-7,11,13,16,21H,1-4,8-10,12,14,19H2.
What are the key properties of 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal?
2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal has a molecular weight of 305.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-[3-[(1-hydroxycycloheptyl)methoxy]phenyl]propanal is sourced from PubChem (CID 130373163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).