1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol

C15H30N2O — CID 107407652

IUPAC1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol
SMILESC=C(CNC(C)(C)C)CN1CCCC(C)(O)CC1
InChIInChI=1S/C15H30N2O/c1-13(11-16-14(2,3)4)12-17-9-6-7-15(5,18)8-10-17/h16,18H,1,6-12H2,2-5H3
InChIKeyMBVIZPQCSXWVFI-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.17
Rot. Bonds4

About 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol

1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol (PubChem CID 107407652) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol
PubChem CID107407652
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol
SMILESC=C(CNC(C)(C)C)CN1CCCC(C)(O)CC1
InChIInChI=1S/C15H30N2O/c1-13(11-16-14(2,3)4)12-17-9-6-7-15(5,18)8-10-17/h16,18H,1,6-12H2,2-5H3
InChIKeyMBVIZPQCSXWVFI-UHFFFAOYSA-N
XLogP2.17
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol (CID 107407652) is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol is C=C(CNC(C)(C)C)CN1CCCC(C)(O)CC1.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol?
The InChIKey is MBVIZPQCSXWVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-13(11-16-14(2,3)4)12-17-9-6-7-15(5,18)8-10-17/h16,18H,1,6-12H2,2-5H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol?
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol has a molecular weight of 254.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107407652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).